Molecule SMILES: COCC12CC1C(=O)C2
Rotational constants A, B, C (GHz): 4.54961, 0.85068, 0.79292
Dipole moment mu (Debye): 3.6219
Isotropic polarizability alpha (Bohr^3): 78.16
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): -0.0086
HOMO-LUMO gap (Hartree): 0.232
Electronic spatial extent r2 (Bohr^2): 1473.5686
Zero-point vibrational energy (Hartree): 0.157727
Internal energy at 0 K (Hartree): -423.004984
Internal energy at 298.15 K (Hartree): -422.995989
Enthalpy at 298.15 K (Hartree): -422.995045
Free energy at 298.15 K (Hartree): -423.03948
Heat capacity at 298.15 K (cal/mol K): 32.789
Atomization energy at 0 K (kcal/mol): -1848.448241228
Atomization energy at 298.15 K (kcal/mol): -1859.6906924721
Atomization enthalpy at 298.15 K (kcal/mol): -1870.35960049
Atomization free energy at 298.15 K (kcal/mol): -1720.5838698431