Molecule SMILES: COCCC1(O)CC1C
Rotational constants A, B, C (GHz): 3.11662, 0.75357, 0.68092
Dipole moment mu (Debye): 1.7452
Isotropic polarizability alpha (Bohr^3): 83.68
HOMO energy (Hartree): -0.2536
LUMO energy (Hartree): 0.0723
HOMO-LUMO gap (Hartree): 0.326
Electronic spatial extent r2 (Bohr^2): 1772.0511
Zero-point vibrational energy (Hartree): 0.20263
Internal energy at 0 K (Hartree): -425.401374
Internal energy at 298.15 K (Hartree): -425.390328
Enthalpy at 298.15 K (Hartree): -425.389384
Free energy at 298.15 K (Hartree): -425.438087
Heat capacity at 298.15 K (cal/mol K): 39.65
Atomization energy at 0 K (kcal/mol): -2096.50129391
Atomization energy at 298.15 K (kcal/mol): -2110.010935171
Atomization enthalpy at 298.15 K (kcal/mol): -2123.051827209
Atomization free energy at 298.15 K (kcal/mol): -1943.2861864341