Molecule SMILES: CC1C2CC2(C)OC1=O
Rotational constants A, B, C (GHz): 2.75135, 1.52491, 1.13549
Dipole moment mu (Debye): 4.1389
Isotropic polarizability alpha (Bohr^3): 75.15
HOMO energy (Hartree): -0.2645
LUMO energy (Hartree): 0.0111
HOMO-LUMO gap (Hartree): 0.2755
Electronic spatial extent r2 (Bohr^2): 1122.6266
Zero-point vibrational energy (Hartree): 0.158742
Internal energy at 0 K (Hartree): -423.071895
Internal energy at 298.15 K (Hartree): -423.063395
Enthalpy at 298.15 K (Hartree): -423.062451
Free energy at 298.15 K (Hartree): -423.1047
Heat capacity at 298.15 K (cal/mol K): 32.697
Atomization energy at 0 K (kcal/mol): -1890.4354959271
Atomization energy at 298.15 K (kcal/mol): -1901.9885641261
Atomization enthalpy at 298.15 K (kcal/mol): -1912.6574721441
Atomization free energy at 298.15 K (kcal/mol): -1761.5100068231