Molecule SMILES: OC1C=C2CCC2C1=O
Rotational constants A, B, C (GHz): 3.17832, 1.45927, 1.10153
Dipole moment mu (Debye): 2.9004
Isotropic polarizability alpha (Bohr^3): 75.31
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): -0.0253
HOMO-LUMO gap (Hartree): 0.2237
Electronic spatial extent r2 (Bohr^2): 1086.3704
Zero-point vibrational energy (Hartree): 0.136156
Internal energy at 0 K (Hartree): -421.819447
Internal energy at 298.15 K (Hartree): -421.811724
Enthalpy at 298.15 K (Hartree): -421.81078
Free energy at 298.15 K (Hartree): -421.851723
Heat capacity at 298.15 K (cal/mol K): 29.869
Atomization energy at 0 K (kcal/mol): -1732.3647238091
Atomization energy at 298.15 K (kcal/mol): -1742.6282610131
Atomization enthalpy at 298.15 K (kcal/mol): -1752.111177021
Atomization free energy at 298.15 K (kcal/mol): -1616.4782442161