Molecule SMILES: CCC12CC3C1C3(C)O2
Rotational constants A, B, C (GHz): 3.44989, 1.27164, 1.12661
Dipole moment mu (Debye): 1.4058
Isotropic polarizability alpha (Bohr^3): 82.48
HOMO energy (Hartree): -0.2221
LUMO energy (Hartree): 0.0813
HOMO-LUMO gap (Hartree): 0.3034
Electronic spatial extent r2 (Bohr^2): 1196.7664
Zero-point vibrational energy (Hartree): 0.181284
Internal energy at 0 K (Hartree): -387.043369
Internal energy at 298.15 K (Hartree): -387.034631
Enthalpy at 298.15 K (Hartree): -387.033687
Free energy at 298.15 K (Hartree): -387.076476
Heat capacity at 298.15 K (cal/mol K): 34.142
Atomization energy at 0 K (kcal/mol): -2008.868407042
Atomization energy at 298.15 K (kcal/mol): -2022.0498610961
Atomization enthalpy at 298.15 K (kcal/mol): -2033.904761124
Atomization free energy at 298.15 K (kcal/mol): -1867.0174875561