Molecule SMILES: CCCC1C(O)C1(C)O
Rotational constants A, B, C (GHz): 2.70719, 0.86701, 0.8105
Dipole moment mu (Debye): 2.1106
Isotropic polarizability alpha (Bohr^3): 82.92
HOMO energy (Hartree): -0.2295
LUMO energy (Hartree): 0.0654
HOMO-LUMO gap (Hartree): 0.2949
Electronic spatial extent r2 (Bohr^2): 1590.9173
Zero-point vibrational energy (Hartree): 0.202366
Internal energy at 0 K (Hartree): -425.412886
Internal energy at 298.15 K (Hartree): -425.401704
Enthalpy at 298.15 K (Hartree): -425.40076
Free energy at 298.15 K (Hartree): -425.449357
Heat capacity at 298.15 K (cal/mol K): 40.871
Atomization energy at 0 K (kcal/mol): -2103.7251775181
Atomization energy at 298.15 K (kcal/mol): -2117.1494775551
Atomization enthalpy at 298.15 K (kcal/mol): -2130.190369593
Atomization free energy at 298.15 K (kcal/mol): -1950.3582128641