Molecule SMILES: CC1CC2COC2C1=O
Rotational constants A, B, C (GHz): 2.30819, 1.70615, 1.39178
Dipole moment mu (Debye): 3.7345
Isotropic polarizability alpha (Bohr^3): 73.97
HOMO energy (Hartree): -0.2306
LUMO energy (Hartree): -0.0327
HOMO-LUMO gap (Hartree): 0.1979
Electronic spatial extent r2 (Bohr^2): 1025.5613
Zero-point vibrational energy (Hartree): 0.160392
Internal energy at 0 K (Hartree): -423.03393
Internal energy at 298.15 K (Hartree): -423.025866
Enthalpy at 298.15 K (Hartree): -423.024921
Free energy at 298.15 K (Hartree): -423.066674
Heat capacity at 298.15 K (cal/mol K): 30.63
Atomization energy at 0 K (kcal/mol): -1866.6121167421
Atomization energy at 298.15 K (kcal/mol): -1878.4387788651
Atomization enthalpy at 298.15 K (kcal/mol): -1889.107059374
Atomization free energy at 298.15 K (kcal/mol): -1737.648349589