Molecule SMILES: OC12CCCC1C2C=O
Rotational constants A, B, C (GHz): 2.17585, 1.44101, 1.1409
Dipole moment mu (Debye): 2.9434
Isotropic polarizability alpha (Bohr^3): 76.87
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): -0.0195
HOMO-LUMO gap (Hartree): 0.2202
Electronic spatial extent r2 (Bohr^2): 1152.4998
Zero-point vibrational energy (Hartree): 0.159338
Internal energy at 0 K (Hartree): -423.033089
Internal energy at 298.15 K (Hartree): -423.02455
Enthalpy at 298.15 K (Hartree): -423.023606
Free energy at 298.15 K (Hartree): -423.06629
Heat capacity at 298.15 K (cal/mol K): 32.484
Atomization energy at 0 K (kcal/mol): -1866.0843816731
Atomization energy at 298.15 K (kcal/mol): -1877.612977021
Atomization enthalpy at 298.15 K (kcal/mol): -1888.281885039
Atomization free energy at 298.15 K (kcal/mol): -1737.4073861331