Molecule SMILES: O=C1C2C3CC(C23)C1=O
Rotational constants A, B, C (GHz): 2.78343, 1.90112, 1.37076
Dipole moment mu (Debye): 5.2295
Isotropic polarizability alpha (Bohr^3): 69.04
HOMO energy (Hartree): -0.2262
LUMO energy (Hartree): -0.077
HOMO-LUMO gap (Hartree): 0.1492
Electronic spatial extent r2 (Bohr^2): 916.8038
Zero-point vibrational energy (Hartree): 0.114022
Internal energy at 0 K (Hartree): -420.62832
Internal energy at 298.15 K (Hartree): -420.621695
Enthalpy at 298.15 K (Hartree): -420.62075
Free energy at 298.15 K (Hartree): -420.65941
Heat capacity at 298.15 K (cal/mol K): 26.206
Atomization energy at 0 K (kcal/mol): -1612.77343108
Atomization energy at 298.15 K (kcal/mol): -1621.9488676781
Atomization enthalpy at 298.15 K (kcal/mol): -1630.245164167
Atomization free energy at 298.15 K (kcal/mol): -1509.5136875851