Molecule SMILES: CC1CC2C=CCC2O1
Rotational constants A, B, C (GHz): 2.66147, 1.52514, 1.43331
Dipole moment mu (Debye): 1.3463
Isotropic polarizability alpha (Bohr^3): 82.65
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): 0.0228
HOMO-LUMO gap (Hartree): 0.2591
Electronic spatial extent r2 (Bohr^2): 1055.6165
Zero-point vibrational energy (Hartree): 0.184732
Internal energy at 0 K (Hartree): -387.118977
Internal energy at 298.15 K (Hartree): -387.111045
Enthalpy at 298.15 K (Hartree): -387.110101
Free energy at 298.15 K (Hartree): -387.151738
Heat capacity at 298.15 K (cal/mol K): 31.396
Atomization energy at 0 K (kcal/mol): -2056.313107514
Atomization energy at 298.15 K (kcal/mol): -2070.0003338221
Atomization enthalpy at 298.15 K (kcal/mol): -2081.85523385
Atomization free energy at 298.15 K (kcal/mol): -1914.2450699141