Molecule SMILES: CC1C(C)C1C=O
Rotational constants A, B, C (GHz): 3.58017, 1.97506, 1.61217
Dipole moment mu (Debye): 3.4656
Isotropic polarizability alpha (Bohr^3): 65.88
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): -0.0154
HOMO-LUMO gap (Hartree): 0.2255
Electronic spatial extent r2 (Bohr^2): 840.4652
Zero-point vibrational energy (Hartree): 0.146881
Internal energy at 0 K (Hartree): -309.72185
Internal energy at 298.15 K (Hartree): -309.713874
Enthalpy at 298.15 K (Hartree): -309.71293
Free energy at 298.15 K (Hartree): -309.75387
Heat capacity at 298.15 K (cal/mol K): 28.598
Atomization energy at 0 K (kcal/mol): -1615.1510626811
Atomization energy at 298.15 K (kcal/mol): -1625.255212599
Atomization enthalpy at 298.15 K (kcal/mol): -1634.739383625
Atomization free energy at 298.15 K (kcal/mol): -1504.2432394941