Molecule SMILES: O=CC1C2C=CC1C2=O
Rotational constants A, B, C (GHz): 3.35783, 1.28618, 1.13992
Dipole moment mu (Debye): 2.3721
Isotropic polarizability alpha (Bohr^3): 71.48
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): -0.0375
HOMO-LUMO gap (Hartree): 0.2054
Electronic spatial extent r2 (Bohr^2): 1061.91
Zero-point vibrational energy (Hartree): 0.112185
Internal energy at 0 K (Hartree): -420.613319
Internal energy at 298.15 K (Hartree): -420.605953
Enthalpy at 298.15 K (Hartree): -420.605009
Free energy at 298.15 K (Hartree): -420.64563
Heat capacity at 298.15 K (cal/mol K): 27.771
Atomization energy at 0 K (kcal/mol): -1603.3601685711
Atomization energy at 298.15 K (kcal/mol): -1612.070621
Atomization enthalpy at 298.15 K (kcal/mol): -1620.367544998
Atomization free energy at 298.15 K (kcal/mol): -1500.8666135651