Molecule SMILES: O=C1CC2C1C=CC2=O
Rotational constants A, B, C (GHz): 3.44661, 1.42168, 1.14022
Dipole moment mu (Debye): 1.8706
Isotropic polarizability alpha (Bohr^3): 72.12
HOMO energy (Hartree): -0.2491
LUMO energy (Hartree): -0.0621
HOMO-LUMO gap (Hartree): 0.187
Electronic spatial extent r2 (Bohr^2): 1027.4097
Zero-point vibrational energy (Hartree): 0.113032
Internal energy at 0 K (Hartree): -420.666509
Internal energy at 298.15 K (Hartree): -420.659385
Enthalpy at 298.15 K (Hartree): -420.658441
Free energy at 298.15 K (Hartree): -420.698594
Heat capacity at 298.15 K (cal/mol K): 27.144
Atomization energy at 0 K (kcal/mol): -1636.7373722811
Atomization energy at 298.15 K (kcal/mol): -1645.5996818881
Atomization enthalpy at 298.15 K (kcal/mol): -1653.896605886
Atomization free energy at 298.15 K (kcal/mol): -1534.102000241