Molecule SMILES: OC1CCC=CCC=C1
Rotational constants A, B, C (GHz): 2.37985, 1.43621, 1.00417
Dipole moment mu (Debye): 1.1346
Isotropic polarizability alpha (Bohr^3): 85.41
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): 0.0033
HOMO-LUMO gap (Hartree): 0.2381
Electronic spatial extent r2 (Bohr^2): 1230.2449
Zero-point vibrational energy (Hartree): 0.183908
Internal energy at 0 K (Hartree): -387.084379
Internal energy at 298.15 K (Hartree): -387.075519
Enthalpy at 298.15 K (Hartree): -387.074575
Free energy at 298.15 K (Hartree): -387.118519
Heat capacity at 298.15 K (cal/mol K): 34.135
Atomization energy at 0 K (kcal/mol): -2034.6025511321
Atomization energy at 298.15 K (kcal/mol): -2047.707449088
Atomization enthalpy at 298.15 K (kcal/mol): -2059.562349116
Atomization free energy at 298.15 K (kcal/mol): -1893.3998484431