Molecule SMILES: OC12CCC1=CCCC2
Rotational constants A, B, C (GHz): 2.58523, 1.64604, 1.25588
Dipole moment mu (Debye): 1.4658
Isotropic polarizability alpha (Bohr^3): 85.24
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): 0.0234
HOMO-LUMO gap (Hartree): 0.2563
Electronic spatial extent r2 (Bohr^2): 1087.6769
Zero-point vibrational energy (Hartree): 0.184171
Internal energy at 0 K (Hartree): -387.093918
Internal energy at 298.15 K (Hartree): -387.085852
Enthalpy at 298.15 K (Hartree): -387.084908
Free energy at 298.15 K (Hartree): -387.125894
Heat capacity at 298.15 K (cal/mol K): 33.01
Atomization energy at 0 K (kcal/mol): -2040.588359483
Atomization energy at 298.15 K (kcal/mol): -2054.1914995851
Atomization enthalpy at 298.15 K (kcal/mol): -2066.046399613
Atomization free energy at 298.15 K (kcal/mol): -1898.0277273181