Molecule SMILES: NC1(C2CC1[NH2+]2)C([O-])=O
Rotational constants A, B, C (GHz): 2.91592, 1.64847, 1.20019
Dipole moment mu (Debye): 5.1588
Isotropic polarizability alpha (Bohr^3): 68.54
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): 0.0115
HOMO-LUMO gap (Hartree): 0.2565
Electronic spatial extent r2 (Bohr^2): 1013.6911
Zero-point vibrational energy (Hartree): 0.137654
Internal energy at 0 K (Hartree): -455.103455
Internal energy at 298.15 K (Hartree): -455.09589
Enthalpy at 298.15 K (Hartree): -455.094946
Free energy at 298.15 K (Hartree): -455.135516
Heat capacity at 298.15 K (cal/mol K): 29.62
Atomization energy at 0 K (kcal/mol): -1613.031337279
Atomization energy at 298.15 K (kcal/mol): -1623.3927658871
Atomization enthalpy at 298.15 K (kcal/mol): -1632.875681895
Atomization free energy at 298.15 K (kcal/mol): -1496.393729413