Molecule SMILES: CC12OC1CC2(C)C=O
Rotational constants A, B, C (GHz): 2.27013, 1.49677, 1.39769
Dipole moment mu (Debye): 1.1438
Isotropic polarizability alpha (Bohr^3): 75.68
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): -0.031
HOMO-LUMO gap (Hartree): 0.2206
Electronic spatial extent r2 (Bohr^2): 1066.3689
Zero-point vibrational energy (Hartree): 0.156206
Internal energy at 0 K (Hartree): -423.008303
Internal energy at 298.15 K (Hartree): -422.999165
Enthalpy at 298.15 K (Hartree): -422.998221
Free energy at 298.15 K (Hartree): -423.041885
Heat capacity at 298.15 K (cal/mol K): 34.176
Atomization energy at 0 K (kcal/mol): -1850.5309435991
Atomization energy at 298.15 K (kcal/mol): -1861.6836610561
Atomization enthalpy at 298.15 K (kcal/mol): -1872.352569074
Atomization free energy at 298.15 K (kcal/mol): -1722.0930289881