Molecule SMILES: CC1(CO1)C1(CC1)C=O
Rotational constants A, B, C (GHz): 2.66823, 1.31164, 1.16011
Dipole moment mu (Debye): 2.0166
Isotropic polarizability alpha (Bohr^3): 75.59
HOMO energy (Hartree): -0.2537
LUMO energy (Hartree): -0.0278
HOMO-LUMO gap (Hartree): 0.2259
Electronic spatial extent r2 (Bohr^2): 1144.8861
Zero-point vibrational energy (Hartree): 0.156539
Internal energy at 0 K (Hartree): -423.008561
Internal energy at 298.15 K (Hartree): -422.999347
Enthalpy at 298.15 K (Hartree): -422.998403
Free energy at 298.15 K (Hartree): -423.042643
Heat capacity at 298.15 K (cal/mol K): 34.088
Atomization energy at 0 K (kcal/mol): -1850.6928409211
Atomization energy at 298.15 K (kcal/mol): -1861.797867694
Atomization enthalpy at 298.15 K (kcal/mol): -1872.466775712
Atomization free energy at 298.15 K (kcal/mol): -1722.56868081