Molecule SMILES: CC1C(NC1=[NH2+])C([O-])=O
Rotational constants A, B, C (GHz): 2.71546, 1.24318, 0.93018
Dipole moment mu (Debye): 6.2049
Isotropic polarizability alpha (Bohr^3): 70.29
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): 0.0088
HOMO-LUMO gap (Hartree): 0.2487
Electronic spatial extent r2 (Bohr^2): 1241.1759
Zero-point vibrational energy (Hartree): 0.135687
Internal energy at 0 K (Hartree): -455.178765
Internal energy at 298.15 K (Hartree): -455.169678
Enthalpy at 298.15 K (Hartree): -455.168734
Free energy at 298.15 K (Hartree): -455.213018
Heat capacity at 298.15 K (cal/mol K): 33.074
Atomization energy at 0 K (kcal/mol): -1660.289040069
Atomization energy at 298.15 K (kcal/mol): -1669.695399979
Atomization enthalpy at 298.15 K (kcal/mol): -1679.178315987
Atomization free energy at 298.15 K (kcal/mol): -1545.026931931