Molecule SMILES: CC1C(O)C1CCCO
Rotational constants A, B, C (GHz): 3.33746, 0.67623, 0.64003
Dipole moment mu (Debye): 1.2186
Isotropic polarizability alpha (Bohr^3): 82.74
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): 0.0606
HOMO-LUMO gap (Hartree): 0.3048
Electronic spatial extent r2 (Bohr^2): 1846.0838
Zero-point vibrational energy (Hartree): 0.203779
Internal energy at 0 K (Hartree): -425.404018
Internal energy at 298.15 K (Hartree): -425.392988
Enthalpy at 298.15 K (Hartree): -425.392044
Free energy at 298.15 K (Hartree): -425.440964
Heat capacity at 298.15 K (cal/mol K): 39.483
Atomization energy at 0 K (kcal/mol): -2098.1604277061
Atomization energy at 298.15 K (kcal/mol): -2111.680109111
Atomization enthalpy at 298.15 K (kcal/mol): -2124.721001149
Atomization free energy at 298.15 K (kcal/mol): -1945.091529827