Molecule SMILES: OC1C2C3C4C=C1C2C34
Rotational constants A, B, C (GHz): 3.48601, 1.82246, 1.66634
Dipole moment mu (Debye): 2.0765
Isotropic polarizability alpha (Bohr^3): 76.33
HOMO energy (Hartree): -0.203
LUMO energy (Hartree): -0.0243
HOMO-LUMO gap (Hartree): 0.1787
Electronic spatial extent r2 (Bohr^2): 854.1687
Zero-point vibrational energy (Hartree): 0.137684
Internal energy at 0 K (Hartree): -384.584803
Internal energy at 298.15 K (Hartree): -384.578627
Enthalpy at 298.15 K (Hartree): -384.577683
Free energy at 298.15 K (Hartree): -384.614888
Heat capacity at 298.15 K (cal/mol K): 26.982
Atomization energy at 0 K (kcal/mol): -1721.7993547761
Atomization energy at 298.15 K (kcal/mol): -1733.034275912
Atomization enthalpy at 298.15 K (kcal/mol): -1742.51719192
Atomization free energy at 298.15 K (kcal/mol): -1604.794026636