Molecule SMILES: CC1CC2OC2(C1)C=O
Rotational constants A, B, C (GHz): 2.98582, 1.21919, 0.99056
Dipole moment mu (Debye): 2.6865
Isotropic polarizability alpha (Bohr^3): 76.47
HOMO energy (Hartree): -0.2546
LUMO energy (Hartree): -0.0356
HOMO-LUMO gap (Hartree): 0.219
Electronic spatial extent r2 (Bohr^2): 1236.4705
Zero-point vibrational energy (Hartree): 0.158506
Internal energy at 0 K (Hartree): -423.037491
Internal energy at 298.15 K (Hartree): -423.028981
Enthalpy at 298.15 K (Hartree): -423.028037
Free energy at 298.15 K (Hartree): -423.071023
Heat capacity at 298.15 K (cal/mol K): 32.056
Atomization energy at 0 K (kcal/mol): -1868.8466762911
Atomization energy at 298.15 K (kcal/mol): -1880.3934694
Atomization enthalpy at 298.15 K (kcal/mol): -1891.062377418
Atomization free energy at 298.15 K (kcal/mol): -1740.3773862301