Molecule SMILES: OC12CC1C=CCC2
Rotational constants A, B, C (GHz): 3.48656, 2.01536, 1.5737
Dipole moment mu (Debye): 1.475
Isotropic polarizability alpha (Bohr^3): 72.54
HOMO energy (Hartree): -0.2236
LUMO energy (Hartree): 0.02
HOMO-LUMO gap (Hartree): 0.2436
Electronic spatial extent r2 (Bohr^2): 860.1857
Zero-point vibrational energy (Hartree): 0.155316
Internal energy at 0 K (Hartree): -347.805344
Internal energy at 298.15 K (Hartree): -347.798256
Enthalpy at 298.15 K (Hartree): -347.797312
Free energy at 298.15 K (Hartree): -347.836031
Heat capacity at 298.15 K (cal/mol K): 28.827
Atomization energy at 0 K (kcal/mol): -1763.696248179
Atomization energy at 298.15 K (kcal/mol): -1775.246806342
Atomization enthalpy at 298.15 K (kcal/mol): -1785.323345864
Atomization free energy at 298.15 K (kcal/mol): -1642.82483709