Molecule SMILES: CCC12CC=CCC1O2
Rotational constants A, B, C (GHz): 3.29475, 1.26929, 1.04122
Dipole moment mu (Debye): 1.6947
Isotropic polarizability alpha (Bohr^3): 83.33
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): 0.0292
HOMO-LUMO gap (Hartree): 0.27
Electronic spatial extent r2 (Bohr^2): 1228.749
Zero-point vibrational energy (Hartree): 0.183024
Internal energy at 0 K (Hartree): -387.100586
Internal energy at 298.15 K (Hartree): -387.091957
Enthalpy at 298.15 K (Hartree): -387.091013
Free energy at 298.15 K (Hartree): -387.133854
Heat capacity at 298.15 K (cal/mol K): 33.366
Atomization energy at 0 K (kcal/mol): -2044.7725894951
Atomization energy at 298.15 K (kcal/mol): -2058.0224420301
Atomization enthalpy at 298.15 K (kcal/mol): -2069.877342058
Atomization free energy at 298.15 K (kcal/mol): -1903.0226989581