Molecule SMILES: CCC1COCC=C1
Rotational constants A, B, C (GHz): 4.4164, 1.33836, 1.09765
Dipole moment mu (Debye): 1.2406
Isotropic polarizability alpha (Bohr^3): 77.2
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): 0.022
HOMO-LUMO gap (Hartree): 0.2639
Electronic spatial extent r2 (Bohr^2): 1128.2815
Zero-point vibrational energy (Hartree): 0.178134
Internal energy at 0 K (Hartree): -349.013362
Internal energy at 298.15 K (Hartree): -349.005286
Enthalpy at 298.15 K (Hartree): -349.004341
Free energy at 298.15 K (Hartree): -349.045895
Heat capacity at 298.15 K (cal/mol K): 30.522
Atomization energy at 0 K (kcal/mol): -1893.886795427
Atomization energy at 298.15 K (kcal/mol): -1906.5944801861
Atomization enthalpy at 298.15 K (kcal/mol): -1917.856384209
Atomization free energy at 298.15 K (kcal/mol): -1760.80280418