Molecule SMILES: NC(=[NH2+])C1(CC1)C([O-])=O
Rotational constants A, B, C (GHz): 2.42089, 1.6331, 1.05563
Dipole moment mu (Debye): 7.2979
Isotropic polarizability alpha (Bohr^3): 70.22
HOMO energy (Hartree): -0.2528
LUMO energy (Hartree): 0.0017
HOMO-LUMO gap (Hartree): 0.2544
Electronic spatial extent r2 (Bohr^2): 1105.7529
Zero-point vibrational energy (Hartree): 0.136128
Internal energy at 0 K (Hartree): -455.187717
Internal energy at 298.15 K (Hartree): -455.179214
Enthalpy at 298.15 K (Hartree): -455.17827
Free energy at 298.15 K (Hartree): -455.220954
Heat capacity at 298.15 K (cal/mol K): 32.634
Atomization energy at 0 K (kcal/mol): -1665.9065006371
Atomization energy at 298.15 K (kcal/mol): -1675.6793258031
Atomization enthalpy at 298.15 K (kcal/mol): -1685.162241811
Atomization free energy at 298.15 K (kcal/mol): -1550.0068433551