Molecule SMILES: CC1(CNC1=[NH2+])C([O-])=O
Rotational constants A, B, C (GHz): 2.20088, 1.63495, 1.36939
Dipole moment mu (Debye): 8.3578
Isotropic polarizability alpha (Bohr^3): 72.8
HOMO energy (Hartree): -0.2068
LUMO energy (Hartree): -0.0331
HOMO-LUMO gap (Hartree): 0.1737
Electronic spatial extent r2 (Bohr^2): 1021.5826
Zero-point vibrational energy (Hartree): 0.13473
Internal energy at 0 K (Hartree): -455.162074
Internal energy at 298.15 K (Hartree): -455.153184
Enthalpy at 298.15 K (Hartree): -455.15224
Free energy at 298.15 K (Hartree): -455.195605
Heat capacity at 298.15 K (cal/mol K): 32.863
Atomization energy at 0 K (kcal/mol): -1649.8152873501
Atomization energy at 298.15 K (kcal/mol): -1659.3452665331
Atomization enthalpy at 298.15 K (kcal/mol): -1668.828182541
Atomization free energy at 298.15 K (kcal/mol): -1534.100117714