Molecule SMILES: CCN1C2C(O)CC12C
Rotational constants A, B, C (GHz): 1.96555, 1.5886, 1.0827
Dipole moment mu (Debye): 2.1556
Isotropic polarizability alpha (Bohr^3): 83.26
HOMO energy (Hartree): -0.2254
LUMO energy (Hartree): 0.0698
HOMO-LUMO gap (Hartree): 0.2952
Electronic spatial extent r2 (Bohr^2): 1235.6545
Zero-point vibrational energy (Hartree): 0.192546
Internal energy at 0 K (Hartree): -404.306304
Internal energy at 298.15 K (Hartree): -404.296535
Enthalpy at 298.15 K (Hartree): -404.295591
Free energy at 298.15 K (Hartree): -404.340635
Heat capacity at 298.15 K (cal/mol K): 37.048
Atomization energy at 0 K (kcal/mol): -2024.915694699
Atomization energy at 298.15 K (kcal/mol): -2038.3381122091
Atomization enthalpy at 298.15 K (kcal/mol): -2050.786008242
Atomization free energy at 298.15 K (kcal/mol): -1876.839258424