Molecule SMILES: OC12CC=CC3CC1C23
Rotational constants A, B, C (GHz): 2.61021, 1.94225, 1.38195
Dipole moment mu (Debye): 1.2624
Isotropic polarizability alpha (Bohr^3): 78.96
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): 0.0221
HOMO-LUMO gap (Hartree): 0.2554
Electronic spatial extent r2 (Bohr^2): 971.977
Zero-point vibrational energy (Hartree): 0.161155
Internal energy at 0 K (Hartree): -385.865615
Internal energy at 298.15 K (Hartree): -385.858386
Enthalpy at 298.15 K (Hartree): -385.857442
Free energy at 298.15 K (Hartree): -385.896725
Heat capacity at 298.15 K (cal/mol K): 30.285
Atomization energy at 0 K (kcal/mol): -1897.66879217
Atomization energy at 298.15 K (kcal/mol): -1910.020051817
Atomization enthalpy at 298.15 K (kcal/mol): -1920.688959835
Atomization free energy at 298.15 K (kcal/mol): -1767.935698983