Molecule SMILES: OC1C2C3C1CCC23O
Rotational constants A, B, C (GHz): 2.85101, 1.56358, 1.21241
Dipole moment mu (Debye): 0.8872
Isotropic polarizability alpha (Bohr^3): 73.93
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): 0.0716
HOMO-LUMO gap (Hartree): 0.3142
Electronic spatial extent r2 (Bohr^2): 1052.5029
Zero-point vibrational energy (Hartree): 0.160342
Internal energy at 0 K (Hartree): -422.99757
Internal energy at 298.15 K (Hartree): -422.98985
Enthalpy at 298.15 K (Hartree): -422.988906
Free energy at 298.15 K (Hartree): -423.029221
Heat capacity at 298.15 K (cal/mol K): 31.611
Atomization energy at 0 K (kcal/mol): -1843.7958895021
Atomization energy at 298.15 K (kcal/mol): -1855.8384147211
Atomization enthalpy at 298.15 K (kcal/mol): -1866.507322739
Atomization free energy at 298.15 K (kcal/mol): -1714.1462550121