Molecule SMILES: O=CC12CC1C1NC21
Rotational constants A, B, C (GHz): 4.19665, 1.83741, 1.53084
Dipole moment mu (Debye): 2.8675
Isotropic polarizability alpha (Bohr^3): 66.78
HOMO energy (Hartree): -0.2225
LUMO energy (Hartree): -0.0176
HOMO-LUMO gap (Hartree): 0.2049
Electronic spatial extent r2 (Bohr^2): 828.4938
Zero-point vibrational energy (Hartree): 0.118864
Internal energy at 0 K (Hartree): -362.586934
Internal energy at 298.15 K (Hartree): -362.580378
Enthalpy at 298.15 K (Hartree): -362.579434
Free energy at 298.15 K (Hartree): -362.617577
Heat capacity at 298.15 K (cal/mol K): 25.626
Atomization energy at 0 K (kcal/mol): -1478.380456059
Atomization energy at 298.15 K (kcal/mol): -1487.598563269
Atomization enthalpy at 298.15 K (kcal/mol): -1495.896114776
Atomization free energy at 298.15 K (kcal/mol): -1377.2297703131