Molecule SMILES: OC12CC3CC1C3C=C2
Rotational constants A, B, C (GHz): 2.5057, 2.18336, 1.62643
Dipole moment mu (Debye): 1.4091
Isotropic polarizability alpha (Bohr^3): 78.34
HOMO energy (Hartree): -0.2337
LUMO energy (Hartree): 0.0157
HOMO-LUMO gap (Hartree): 0.2494
Electronic spatial extent r2 (Bohr^2): 897.666
Zero-point vibrational energy (Hartree): 0.161974
Internal energy at 0 K (Hartree): -385.876997
Internal energy at 298.15 K (Hartree): -385.870285
Enthalpy at 298.15 K (Hartree): -385.869341
Free energy at 298.15 K (Hartree): -385.907465
Heat capacity at 298.15 K (cal/mol K): 29.165
Atomization energy at 0 K (kcal/mol): -1904.8110996081
Atomization energy at 298.15 K (kcal/mol): -1917.4867814081
Atomization enthalpy at 298.15 K (kcal/mol): -1928.155689426
Atomization free energy at 298.15 K (kcal/mol): -1774.6751456431