Molecule SMILES: O=C1NC2CC3CC1C23
Rotational constants A, B, C (GHz): 3.06635, 1.77714, 1.40783
Dipole moment mu (Debye): 3.7993
Isotropic polarizability alpha (Bohr^3): 74.37
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): 0.0306
HOMO-LUMO gap (Hartree): 0.2652
Electronic spatial extent r2 (Bohr^2): 943.8996
Zero-point vibrational energy (Hartree): 0.151467
Internal energy at 0 K (Hartree): -401.97124
Internal energy at 298.15 K (Hartree): -401.964609
Enthalpy at 298.15 K (Hartree): -401.963665
Free energy at 298.15 K (Hartree): -402.002173
Heat capacity at 298.15 K (cal/mol K): 27.454
Atomization energy at 0 K (kcal/mol): -1815.345258951
Atomization energy at 298.15 K (kcal/mol): -1827.182588727
Atomization enthalpy at 298.15 K (kcal/mol): -1837.25850074
Atomization free energy at 298.15 K (kcal/mol): -1691.878470638