Molecule SMILES: C1CC(=O)C2(CC2)OC1
Rotational constants A, B, C (GHz): 2.46047, 1.73866, 1.16109
Dipole moment mu (Debye): 2.593
Isotropic polarizability alpha (Bohr^3): 76.27
HOMO energy (Hartree): -0.2307
LUMO energy (Hartree): -0.019
HOMO-LUMO gap (Hartree): 0.2117
Electronic spatial extent r2 (Bohr^2): 1084.1723
Zero-point vibrational energy (Hartree): 0.159806
Internal energy at 0 K (Hartree): -423.041046
Internal energy at 298.15 K (Hartree): -423.033026
Enthalpy at 298.15 K (Hartree): -423.032081
Free energy at 298.15 K (Hartree): -423.073737
Heat capacity at 298.15 K (cal/mol K): 31.314
Atomization energy at 0 K (kcal/mol): -1871.0774707861
Atomization energy at 298.15 K (kcal/mol): -1882.9317433051
Atomization enthalpy at 298.15 K (kcal/mol): -1893.600023814
Atomization free energy at 298.15 K (kcal/mol): -1742.080445656