Molecule SMILES: OC12CC3=CCCC1C23
Rotational constants A, B, C (GHz): 3.37126, 1.56959, 1.2632
Dipole moment mu (Debye): 1.7195
Isotropic polarizability alpha (Bohr^3): 81.63
HOMO energy (Hartree): -0.2204
LUMO energy (Hartree): -0.003
HOMO-LUMO gap (Hartree): 0.2173
Electronic spatial extent r2 (Bohr^2): 1021.9339
Zero-point vibrational energy (Hartree): 0.160686
Internal energy at 0 K (Hartree): -385.825952
Internal energy at 298.15 K (Hartree): -385.818672
Enthalpy at 298.15 K (Hartree): -385.817728
Free energy at 298.15 K (Hartree): -385.856996
Heat capacity at 298.15 K (cal/mol K): 30.611
Atomization energy at 0 K (kcal/mol): -1872.779902703
Atomization energy at 298.15 K (kcal/mol): -1885.099159391
Atomization enthalpy at 298.15 K (kcal/mol): -1895.768067409
Atomization free energy at 298.15 K (kcal/mol): -1743.0053939221