Molecule SMILES: CC12CC(C)(C)CC1O2
Rotational constants A, B, C (GHz): 2.89111, 1.27691, 1.18925
Dipole moment mu (Debye): 1.7547
Isotropic polarizability alpha (Bohr^3): 84.84
HOMO energy (Hartree): -0.2507
LUMO energy (Hartree): 0.0846
HOMO-LUMO gap (Hartree): 0.3353
Electronic spatial extent r2 (Bohr^2): 1210.2674
Zero-point vibrational energy (Hartree): 0.204836
Internal energy at 0 K (Hartree): -388.307595
Internal energy at 298.15 K (Hartree): -388.298335
Enthalpy at 298.15 K (Hartree): -388.297391
Free energy at 298.15 K (Hartree): -388.340607
Heat capacity at 298.15 K (cal/mol K): 36.953
Atomization energy at 0 K (kcal/mol): -2174.3299801621
Atomization energy at 298.15 K (kcal/mol): -2188.9609800061
Atomization enthalpy at 298.15 K (kcal/mol): -2202.001872044
Atomization free energy at 298.15 K (kcal/mol): -2019.048485549