Molecule SMILES: OC1C=CCC1C1CO1
Rotational constants A, B, C (GHz): 2.836, 1.42341, 1.11325
Dipole moment mu (Debye): 2.413
Isotropic polarizability alpha (Bohr^3): 75.49
HOMO energy (Hartree): -0.2499
LUMO energy (Hartree): 0.0144
HOMO-LUMO gap (Hartree): 0.2643
Electronic spatial extent r2 (Bohr^2): 1123.7463
Zero-point vibrational energy (Hartree): 0.160037
Internal energy at 0 K (Hartree): -423.007799
Internal energy at 298.15 K (Hartree): -422.999561
Enthalpy at 298.15 K (Hartree): -422.998616
Free energy at 298.15 K (Hartree): -423.040924
Heat capacity at 298.15 K (cal/mol K): 31.532
Atomization energy at 0 K (kcal/mol): -1850.214679063
Atomization energy at 298.15 K (kcal/mol): -1861.9321546201
Atomization enthalpy at 298.15 K (kcal/mol): -1872.600435129
Atomization free energy at 298.15 K (kcal/mol): -1721.4899928391