Molecule SMILES: OC1C(=O)C=CC11CC1
Rotational constants A, B, C (GHz): 2.92174, 1.54451, 1.12314
Dipole moment mu (Debye): 3.1795
Isotropic polarizability alpha (Bohr^3): 76.91
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): -0.0534
HOMO-LUMO gap (Hartree): 0.1914
Electronic spatial extent r2 (Bohr^2): 1069.1462
Zero-point vibrational energy (Hartree): 0.136151
Internal energy at 0 K (Hartree): -421.844339
Internal energy at 298.15 K (Hartree): -421.836474
Enthalpy at 298.15 K (Hartree): -421.83553
Free energy at 298.15 K (Hartree): -421.876722
Heat capacity at 298.15 K (cal/mol K): 30.542
Atomization energy at 0 K (kcal/mol): -1747.984677837
Atomization energy at 298.15 K (kcal/mol): -1758.159108763
Atomization enthalpy at 298.15 K (kcal/mol): -1767.642024771
Atomization free energy at 298.15 K (kcal/mol): -1632.165341707