Molecule SMILES: OC12C=CCC1CC=C2
Rotational constants A, B, C (GHz): 2.37024, 1.8814, 1.41788
Dipole moment mu (Debye): 1.2277
Isotropic polarizability alpha (Bohr^3): 80.85
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): 0.0046
HOMO-LUMO gap (Hartree): 0.2383
Electronic spatial extent r2 (Bohr^2): 993.3897
Zero-point vibrational energy (Hartree): 0.160569
Internal energy at 0 K (Hartree): -385.911456
Internal energy at 298.15 K (Hartree): -385.903574
Enthalpy at 298.15 K (Hartree): -385.90263
Free energy at 298.15 K (Hartree): -385.944017
Heat capacity at 298.15 K (cal/mol K): 31.009
Atomization energy at 0 K (kcal/mol): -1926.434432239
Atomization energy at 298.15 K (kcal/mol): -1938.3759285091
Atomization enthalpy at 298.15 K (kcal/mol): -1949.044836527
Atomization free energy at 298.15 K (kcal/mol): -1797.611854611