Molecule SMILES: OC12C3CC1=CCCC23
Rotational constants A, B, C (GHz): 2.41755, 1.82028, 1.6038
Dipole moment mu (Debye): 0.8694
Isotropic polarizability alpha (Bohr^3): 81.39
HOMO energy (Hartree): -0.2256
LUMO energy (Hartree): -0.0109
HOMO-LUMO gap (Hartree): 0.2147
Electronic spatial extent r2 (Bohr^2): 958.2971
Zero-point vibrational energy (Hartree): 0.160727
Internal energy at 0 K (Hartree): -385.822856
Internal energy at 298.15 K (Hartree): -385.815529
Enthalpy at 298.15 K (Hartree): -385.814585
Free energy at 298.15 K (Hartree): -385.853975
Heat capacity at 298.15 K (cal/mol K): 30.595
Atomization energy at 0 K (kcal/mol): -1870.8371348391
Atomization energy at 298.15 K (kcal/mol): -1883.1268986041
Atomization enthalpy at 298.15 K (kcal/mol): -1893.795806622
Atomization free energy at 298.15 K (kcal/mol): -1741.1096892331