Molecule SMILES: O=C1C2CC(C=C2)C1=O
Rotational constants A, B, C (GHz): 2.50475, 2.0088, 1.51332
Dipole moment mu (Debye): 4.623
Isotropic polarizability alpha (Bohr^3): 70.17
HOMO energy (Hartree): -0.2185
LUMO energy (Hartree): -0.0702
HOMO-LUMO gap (Hartree): 0.1482
Electronic spatial extent r2 (Bohr^2): 889.2358
Zero-point vibrational energy (Hartree): 0.114375
Internal energy at 0 K (Hartree): -420.655552
Internal energy at 298.15 K (Hartree): -420.648894
Enthalpy at 298.15 K (Hartree): -420.64795
Free energy at 298.15 K (Hartree): -420.686548
Heat capacity at 298.15 K (cal/mol K): 26.437
Atomization energy at 0 K (kcal/mol): -1629.8617561681
Atomization energy at 298.15 K (kcal/mol): -1639.0164849691
Atomization enthalpy at 298.15 K (kcal/mol): -1647.313408967
Atomization free energy at 298.15 K (kcal/mol): -1526.5430268271