Molecule SMILES: CC(O)C1(C)CC(O)C1
Rotational constants A, B, C (GHz): 2.82026, 0.97178, 0.96125
Dipole moment mu (Debye): 1.8768
Isotropic polarizability alpha (Bohr^3): 81.07
HOMO energy (Hartree): -0.2539
LUMO energy (Hartree): 0.0653
HOMO-LUMO gap (Hartree): 0.3191
Electronic spatial extent r2 (Bohr^2): 1394.3952
Zero-point vibrational energy (Hartree): 0.20345
Internal energy at 0 K (Hartree): -425.417048
Internal energy at 298.15 K (Hartree): -425.406645
Enthalpy at 298.15 K (Hartree): -425.4057
Free energy at 298.15 K (Hartree): -425.4519
Heat capacity at 298.15 K (cal/mol K): 39.849
Atomization energy at 0 K (kcal/mol): -2106.3368699761
Atomization energy at 298.15 K (kcal/mol): -2120.2499995241
Atomization enthalpy at 298.15 K (kcal/mol): -2133.290264053
Atomization free energy at 298.15 K (kcal/mol): -1951.9539682511