Molecule SMILES: OCC12CC=CC1CO2
Rotational constants A, B, C (GHz): 2.80511, 1.53161, 1.2213
Dipole moment mu (Debye): 2.2874
Isotropic polarizability alpha (Bohr^3): 75.44
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): 0.0155
HOMO-LUMO gap (Hartree): 0.2627
Electronic spatial extent r2 (Bohr^2): 1065.817
Zero-point vibrational energy (Hartree): 0.16045
Internal energy at 0 K (Hartree): -423.016783
Internal energy at 298.15 K (Hartree): -423.008876
Enthalpy at 298.15 K (Hartree): -423.007931
Free energy at 298.15 K (Hartree): -423.049262
Heat capacity at 298.15 K (cal/mol K): 30.838
Atomization energy at 0 K (kcal/mol): -1855.852219919
Atomization energy at 298.15 K (kcal/mol): -1867.777400955
Atomization enthalpy at 298.15 K (kcal/mol): -1878.445681464
Atomization free energy at 298.15 K (kcal/mol): -1726.7221628811