Molecule SMILES: OC12CCC3C=CC1C23
Rotational constants A, B, C (GHz): 2.79216, 1.88033, 1.46101
Dipole moment mu (Debye): 1.1647
Isotropic polarizability alpha (Bohr^3): 78.37
HOMO energy (Hartree): -0.2146
LUMO energy (Hartree): 0.0167
HOMO-LUMO gap (Hartree): 0.2314
Electronic spatial extent r2 (Bohr^2): 946.2105
Zero-point vibrational energy (Hartree): 0.161735
Internal energy at 0 K (Hartree): -385.891411
Internal energy at 298.15 K (Hartree): -385.884395
Enthalpy at 298.15 K (Hartree): -385.883451
Free energy at 298.15 K (Hartree): -385.922233
Heat capacity at 298.15 K (cal/mol K): 29.774
Atomization energy at 0 K (kcal/mol): -1913.8560143341
Atomization energy at 298.15 K (kcal/mol): -1926.3409333981
Atomization enthalpy at 298.15 K (kcal/mol): -1937.009841416
Atomization free energy at 298.15 K (kcal/mol): -1783.9421985551