Molecule SMILES: CC1(CO1)C12CC(C1)C2
Rotational constants A, B, C (GHz): 3.06412, 1.35579, 1.20454
Dipole moment mu (Debye): 1.6954
Isotropic polarizability alpha (Bohr^3): 82.35
HOMO energy (Hartree): -0.257
LUMO energy (Hartree): 0.0901
HOMO-LUMO gap (Hartree): 0.3471
Electronic spatial extent r2 (Bohr^2): 1132.8908
Zero-point vibrational energy (Hartree): 0.182492
Internal energy at 0 K (Hartree): -387.025223
Internal energy at 298.15 K (Hartree): -387.016924
Enthalpy at 298.15 K (Hartree): -387.01598
Free energy at 298.15 K (Hartree): -387.058342
Heat capacity at 298.15 K (cal/mol K): 32.712
Atomization energy at 0 K (kcal/mol): -1997.481628728
Atomization energy at 298.15 K (kcal/mol): -2010.938559233
Atomization enthalpy at 298.15 K (kcal/mol): -2022.793459261
Atomization free energy at 298.15 K (kcal/mol): -1855.63823935