Molecule SMILES: CC(O)C12CC1C=CC2
Rotational constants A, B, C (GHz): 3.12398, 1.2977, 1.08305
Dipole moment mu (Debye): 1.4179
Isotropic polarizability alpha (Bohr^3): 82.79
HOMO energy (Hartree): -0.2245
LUMO energy (Hartree): 0.0226
HOMO-LUMO gap (Hartree): 0.2471
Electronic spatial extent r2 (Bohr^2): 1188.2977
Zero-point vibrational energy (Hartree): 0.182585
Internal energy at 0 K (Hartree): -387.08981
Internal energy at 298.15 K (Hartree): -387.081079
Enthalpy at 298.15 K (Hartree): -387.080135
Free energy at 298.15 K (Hartree): -387.122818
Heat capacity at 298.15 K (cal/mol K): 34.552
Atomization energy at 0 K (kcal/mol): -2038.010552511
Atomization energy at 298.15 K (kcal/mol): -2051.196399128
Atomization enthalpy at 298.15 K (kcal/mol): -2063.051299156
Atomization free energy at 298.15 K (kcal/mol): -1896.097509634