Molecule SMILES: OCC12C3CC1=CCC23
Rotational constants A, B, C (GHz): 2.62335, 1.58418, 1.36308
Dipole moment mu (Debye): 1.6257
Isotropic polarizability alpha (Bohr^3): 82.15
HOMO energy (Hartree): -0.2132
LUMO energy (Hartree): -0.0367
HOMO-LUMO gap (Hartree): 0.1765
Electronic spatial extent r2 (Bohr^2): 1034.7611
Zero-point vibrational energy (Hartree): 0.159626
Internal energy at 0 K (Hartree): -385.782619
Internal energy at 298.15 K (Hartree): -385.774784
Enthalpy at 298.15 K (Hartree): -385.77384
Free energy at 298.15 K (Hartree): -385.814995
Heat capacity at 298.15 K (cal/mol K): 30.93
Atomization energy at 0 K (kcal/mol): -1845.5880552061
Atomization energy at 298.15 K (kcal/mol): -1857.5590443991
Atomization enthalpy at 298.15 K (kcal/mol): -1868.227952417
Atomization free energy at 298.15 K (kcal/mol): -1716.649388413