Molecule SMILES: COC1CC(O)CC=C1
Rotational constants A, B, C (GHz): 3.12713, 1.04596, 0.82612
Dipole moment mu (Debye): 2.2544
Isotropic polarizability alpha (Bohr^3): 81.61
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): 0.0179
HOMO-LUMO gap (Hartree): 0.2616
Electronic spatial extent r2 (Bohr^2): 1421.1774
Zero-point vibrational energy (Hartree): 0.182472
Internal energy at 0 K (Hartree): -424.227088
Internal energy at 298.15 K (Hartree): -424.217799
Enthalpy at 298.15 K (Hartree): -424.216855
Free energy at 298.15 K (Hartree): -424.261263
Heat capacity at 298.15 K (cal/mol K): 34.905
Atomization energy at 0 K (kcal/mol): -1987.47788025
Atomization energy at 298.15 K (kcal/mol): -2000.3129493361
Atomization enthalpy at 298.15 K (kcal/mol): -2012.167849364
Atomization free energy at 298.15 K (kcal/mol): -1846.0411167041