Molecule SMILES: CC1CC1CC(=O)C=O
Rotational constants A, B, C (GHz): 2.70799, 1.01252, 0.87724
Dipole moment mu (Debye): 1.3966
Isotropic polarizability alpha (Bohr^3): 77.35
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): -0.0937
HOMO-LUMO gap (Hartree): 0.1522
Electronic spatial extent r2 (Bohr^2): 1388.5502
Zero-point vibrational energy (Hartree): 0.156647
Internal energy at 0 K (Hartree): -423.03388
Internal energy at 298.15 K (Hartree): -423.024143
Enthalpy at 298.15 K (Hartree): -423.023199
Free energy at 298.15 K (Hartree): -423.069648
Heat capacity at 298.15 K (cal/mol K): 34.429
Atomization energy at 0 K (kcal/mol): -1866.5807412921
Atomization energy at 298.15 K (kcal/mol): -1877.3575808581
Atomization enthalpy at 298.15 K (kcal/mol): -1888.026488876
Atomization free energy at 298.15 K (kcal/mol): -1739.514561355