Molecule SMILES: CC1(CO)CC1(C)CO
Rotational constants A, B, C (GHz): 2.58069, 1.07564, 0.87964
Dipole moment mu (Debye): 2.6242
Isotropic polarizability alpha (Bohr^3): 82.89
HOMO energy (Hartree): -0.2551
LUMO energy (Hartree): 0.0719
HOMO-LUMO gap (Hartree): 0.3271
Electronic spatial extent r2 (Bohr^2): 1412.6075
Zero-point vibrational energy (Hartree): 0.20256
Internal energy at 0 K (Hartree): -425.403048
Internal energy at 298.15 K (Hartree): -425.391725
Enthalpy at 298.15 K (Hartree): -425.390781
Free energy at 298.15 K (Hartree): -425.439171
Heat capacity at 298.15 K (cal/mol K): 41.155
Atomization energy at 0 K (kcal/mol): -2097.5517439761
Atomization energy at 298.15 K (kcal/mol): -2110.887565244
Atomization enthalpy at 298.15 K (kcal/mol): -2123.928457282
Atomization free energy at 298.15 K (kcal/mol): -1943.96640619