Molecule SMILES: CCCC1C(O)C1O
Rotational constants A, B, C (GHz): 3.55627, 1.1222, 1.04825
Dipole moment mu (Debye): 2.4129
Isotropic polarizability alpha (Bohr^3): 71.13
HOMO energy (Hartree): -0.2332
LUMO energy (Hartree): 0.045
HOMO-LUMO gap (Hartree): 0.2782
Electronic spatial extent r2 (Bohr^2): 1234.0633
Zero-point vibrational energy (Hartree): 0.175482
Internal energy at 0 K (Hartree): -386.119219
Internal energy at 298.15 K (Hartree): -386.109839
Enthalpy at 298.15 K (Hartree): -386.108894
Free energy at 298.15 K (Hartree): -386.153508
Heat capacity at 298.15 K (cal/mol K): 34.272
Atomization energy at 0 K (kcal/mol): -1823.637162877
Atomization energy at 298.15 K (kcal/mol): -1835.5259483911
Atomization enthalpy at 298.15 K (kcal/mol): -1846.787852414
Atomization free energy at 298.15 K (kcal/mol): -1691.399053762