Molecule SMILES: COCCC1(O)CC1O
Rotational constants A, B, C (GHz): 2.60657, 1.11932, 0.92334
Dipole moment mu (Debye): 4.3429
Isotropic polarizability alpha (Bohr^3): 75.44
HOMO energy (Hartree): -0.2201
LUMO energy (Hartree): 0.0671
HOMO-LUMO gap (Hartree): 0.2872
Electronic spatial extent r2 (Bohr^2): 1348.4567
Zero-point vibrational energy (Hartree): 0.180027
Internal energy at 0 K (Hartree): -461.324929
Internal energy at 298.15 K (Hartree): -461.314752
Enthalpy at 298.15 K (Hartree): -461.313808
Free energy at 298.15 K (Hartree): -461.360203
Heat capacity at 298.15 K (cal/mol K): 37.686
Atomization energy at 0 K (kcal/mol): -1912.1981355561
Atomization energy at 298.15 K (kcal/mol): -1924.4753491411
Atomization enthalpy at 298.15 K (kcal/mol): -1936.330249169
Atomization free energy at 298.15 K (kcal/mol): -1771.194980729