Molecule SMILES: CC1(CC(=[NH2+])N1)C([O-])=O
Rotational constants A, B, C (GHz): 2.86478, 1.23613, 1.09392
Dipole moment mu (Debye): 6.3777
Isotropic polarizability alpha (Bohr^3): 70.28
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): 0.009
HOMO-LUMO gap (Hartree): 0.247
Electronic spatial extent r2 (Bohr^2): 1156.1682
Zero-point vibrational energy (Hartree): 0.135141
Internal energy at 0 K (Hartree): -455.182135
Internal energy at 298.15 K (Hartree): -455.173073
Enthalpy at 298.15 K (Hartree): -455.172128
Free energy at 298.15 K (Hartree): -455.215987
Heat capacity at 298.15 K (cal/mol K): 33.647
Atomization energy at 0 K (kcal/mol): -1662.4037453991
Atomization energy at 298.15 K (kcal/mol): -1671.8257930341
Atomization enthalpy at 298.15 K (kcal/mol): -1681.308081533
Atomization free energy at 298.15 K (kcal/mol): -1546.890006152