Molecule SMILES: OC1C=C2CCC2C1O
Rotational constants A, B, C (GHz): 3.02173, 1.46271, 1.15762
Dipole moment mu (Debye): 1.0474
Isotropic polarizability alpha (Bohr^3): 78.06
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): 0.0076
HOMO-LUMO gap (Hartree): 0.2427
Electronic spatial extent r2 (Bohr^2): 1091.324
Zero-point vibrational energy (Hartree): 0.160443
Internal energy at 0 K (Hartree): -423.002021
Internal energy at 298.15 K (Hartree): -422.993976
Enthalpy at 298.15 K (Hartree): -422.993032
Free energy at 298.15 K (Hartree): -423.034499
Heat capacity at 298.15 K (cal/mol K): 31.757
Atomization energy at 0 K (kcal/mol): -1846.5889320611
Atomization energy at 298.15 K (kcal/mol): -1858.427516855
Atomization enthalpy at 298.15 K (kcal/mol): -1869.096424873
Atomization free energy at 298.15 K (kcal/mol): -1717.4582475141