Molecule SMILES: CN1CC1C1NC1CO
Rotational constants A, B, C (GHz): 4.08837, 0.80262, 0.7292
Dipole moment mu (Debye): 2.5514
Isotropic polarizability alpha (Bohr^3): 80.65
HOMO energy (Hartree): -0.2251
LUMO energy (Hartree): 0.0655
HOMO-LUMO gap (Hartree): 0.2906
Electronic spatial extent r2 (Bohr^2): 1594.6003
Zero-point vibrational energy (Hartree): 0.182355
Internal energy at 0 K (Hartree): -420.333952
Internal energy at 298.15 K (Hartree): -420.324294
Enthalpy at 298.15 K (Hartree): -420.32335
Free energy at 298.15 K (Hartree): -420.369466
Heat capacity at 298.15 K (cal/mol K): 35.422
Atomization energy at 0 K (kcal/mol): -1893.660892187
Atomization energy at 298.15 K (kcal/mol): -1906.263782943
Atomization enthalpy at 298.15 K (kcal/mol): -1918.118682971
Atomization free energy at 298.15 K (kcal/mol): -1752.704173026