Molecule SMILES: CC1C(OC=O)C1(C)C
Rotational constants A, B, C (GHz): 2.71478, 1.00934, 0.92555
Dipole moment mu (Debye): 3.8863
Isotropic polarizability alpha (Bohr^3): 80.81
HOMO energy (Hartree): -0.2689
LUMO energy (Hartree): 0.004
HOMO-LUMO gap (Hartree): 0.2729
Electronic spatial extent r2 (Bohr^2): 1392.393
Zero-point vibrational energy (Hartree): 0.179107
Internal energy at 0 K (Hartree): -424.243791
Internal energy at 298.15 K (Hartree): -424.233222
Enthalpy at 298.15 K (Hartree): -424.232277
Free energy at 298.15 K (Hartree): -424.279552
Heat capacity at 298.15 K (cal/mol K): 37.629
Atomization energy at 0 K (kcal/mol): -1997.959163077
Atomization energy at 298.15 K (kcal/mol): -2009.991020643
Atomization enthalpy at 298.15 K (kcal/mol): -2021.845293162
Atomization free energy at 298.15 K (kcal/mol): -1857.517628805