Molecule SMILES: CC12COC1C2CC=O
Rotational constants A, B, C (GHz): 3.25774, 0.96226, 0.84725
Dipole moment mu (Debye): 3.4429
Isotropic polarizability alpha (Bohr^3): 77.09
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): -0.0182
HOMO-LUMO gap (Hartree): 0.2249
Electronic spatial extent r2 (Bohr^2): 1395.4533
Zero-point vibrational energy (Hartree): 0.157098
Internal energy at 0 K (Hartree): -422.991321
Internal energy at 298.15 K (Hartree): -422.982214
Enthalpy at 298.15 K (Hartree): -422.98127
Free energy at 298.15 K (Hartree): -423.026258
Heat capacity at 298.15 K (cal/mol K): 32.859
Atomization energy at 0 K (kcal/mol): -1839.8745857611
Atomization energy at 298.15 K (kcal/mol): -1851.046755997
Atomization enthalpy at 298.15 K (kcal/mol): -1861.715664015
Atomization free energy at 298.15 K (kcal/mol): -1712.286945845