Molecule SMILES: ON=C1CNC11CC1O
Rotational constants A, B, C (GHz): 2.33298, 1.46162, 1.04133
Dipole moment mu (Debye): 1.1972
Isotropic polarizability alpha (Bohr^3): 73.7
HOMO energy (Hartree): -0.22
LUMO energy (Hartree): -0.0087
HOMO-LUMO gap (Hartree): 0.2113
Electronic spatial extent r2 (Bohr^2): 1154.8347
Zero-point vibrational energy (Hartree): 0.134484
Internal energy at 0 K (Hartree): -455.047355
Internal energy at 298.15 K (Hartree): -455.0386
Enthalpy at 298.15 K (Hartree): -455.037656
Free energy at 298.15 K (Hartree): -455.080703
Heat capacity at 298.15 K (cal/mol K): 33.04
Atomization energy at 0 K (kcal/mol): -1577.828082379
Atomization energy at 298.15 K (kcal/mol): -1587.442775277
Atomization enthalpy at 298.15 K (kcal/mol): -1596.925691285
Atomization free energy at 298.15 K (kcal/mol): -1461.998078596