Molecule SMILES: OC1C23CCC12C=CC3
Rotational constants A, B, C (GHz): 2.76426, 1.62067, 1.5334
Dipole moment mu (Debye): 1.167
Isotropic polarizability alpha (Bohr^3): 79.79
HOMO energy (Hartree): -0.2116
LUMO energy (Hartree): 0.0181
HOMO-LUMO gap (Hartree): 0.2298
Electronic spatial extent r2 (Bohr^2): 978.3274
Zero-point vibrational energy (Hartree): 0.160862
Internal energy at 0 K (Hartree): -385.8531
Internal energy at 298.15 K (Hartree): -385.845648
Enthalpy at 298.15 K (Hartree): -385.844704
Free energy at 298.15 K (Hartree): -385.88437
Heat capacity at 298.15 K (cal/mol K): 30.685
Atomization energy at 0 K (kcal/mol): -1889.815517035
Atomization energy at 298.15 K (kcal/mol): -1902.026842175
Atomization enthalpy at 298.15 K (kcal/mol): -1912.695750193
Atomization free energy at 298.15 K (kcal/mol): -1760.1828252881