Molecule SMILES: O=CC1CC2=CCCC12
Rotational constants A, B, C (GHz): 2.96919, 1.29023, 1.07957
Dipole moment mu (Debye): 2.6716
Isotropic polarizability alpha (Bohr^3): 82.56
HOMO energy (Hartree): -0.2279
LUMO energy (Hartree): -0.0234
HOMO-LUMO gap (Hartree): 0.2045
Electronic spatial extent r2 (Bohr^2): 1165.5633
Zero-point vibrational energy (Hartree): 0.160035
Internal energy at 0 K (Hartree): -385.882075
Internal energy at 298.15 K (Hartree): -385.874144
Enthalpy at 298.15 K (Hartree): -385.8732
Free energy at 298.15 K (Hartree): -385.914997
Heat capacity at 298.15 K (cal/mol K): 30.438
Atomization energy at 0 K (kcal/mol): -1907.99759031
Atomization energy at 298.15 K (kcal/mol): -1919.908338639
Atomization enthalpy at 298.15 K (kcal/mol): -1930.577246657
Atomization free energy at 298.15 K (kcal/mol): -1779.401543431