Molecule SMILES: OC1CC2C1=CCC2=O
Rotational constants A, B, C (GHz): 3.47914, 1.27494, 1.01872
Dipole moment mu (Debye): 2.4215
Isotropic polarizability alpha (Bohr^3): 75.98
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): -0.0197
HOMO-LUMO gap (Hartree): 0.2197
Electronic spatial extent r2 (Bohr^2): 1145.8561
Zero-point vibrational energy (Hartree): 0.135696
Internal energy at 0 K (Hartree): -421.816614
Internal energy at 298.15 K (Hartree): -421.808766
Enthalpy at 298.15 K (Hartree): -421.807822
Free energy at 298.15 K (Hartree): -421.84917
Heat capacity at 298.15 K (cal/mol K): 30.182
Atomization energy at 0 K (kcal/mol): -1730.5869908121
Atomization energy at 298.15 K (kcal/mol): -1740.772089391
Atomization enthalpy at 298.15 K (kcal/mol): -1750.255005399
Atomization free energy at 298.15 K (kcal/mol): -1614.876213739