Molecule SMILES: O=CC1C2C=CC(=O)C12
Rotational constants A, B, C (GHz): 2.72239, 1.35727, 1.18423
Dipole moment mu (Debye): 4.0593
Isotropic polarizability alpha (Bohr^3): 72.44
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): -0.0728
HOMO-LUMO gap (Hartree): 0.1743
Electronic spatial extent r2 (Bohr^2): 1063.4108
Zero-point vibrational energy (Hartree): 0.112712
Internal energy at 0 K (Hartree): -420.647324
Internal energy at 298.15 K (Hartree): -420.639918
Enthalpy at 298.15 K (Hartree): -420.638973
Free energy at 298.15 K (Hartree): -420.679625
Heat capacity at 298.15 K (cal/mol K): 27.798
Atomization energy at 0 K (kcal/mol): -1624.6986121161
Atomization energy at 298.15 K (kcal/mol): -1633.3839641851
Atomization enthalpy at 298.15 K (kcal/mol): -1641.680260674
Atomization free energy at 298.15 K (kcal/mol): -1522.1987820201