Molecule SMILES: CCC12CCC=CC1O2
Rotational constants A, B, C (GHz): 3.3535, 1.2657, 1.06265
Dipole moment mu (Debye): 1.6704
Isotropic polarizability alpha (Bohr^3): 83.34
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): 0.004
HOMO-LUMO gap (Hartree): 0.2393
Electronic spatial extent r2 (Bohr^2): 1215.3624
Zero-point vibrational energy (Hartree): 0.183302
Internal energy at 0 K (Hartree): -387.098619
Internal energy at 298.15 K (Hartree): -387.090059
Enthalpy at 298.15 K (Hartree): -387.089114
Free energy at 298.15 K (Hartree): -387.131703
Heat capacity at 298.15 K (cal/mol K): 33.38
Atomization energy at 0 K (kcal/mol): -2043.538279292
Atomization energy at 298.15 K (kcal/mol): -2056.8314299481
Atomization enthalpy at 298.15 K (kcal/mol): -2068.685702467
Atomization free energy at 298.15 K (kcal/mol): -1901.6729270991