Molecule SMILES: COC(CO)CC(C)O
Rotational constants A, B, C (GHz): 2.1259, 1.04696, 0.78094
Dipole moment mu (Debye): 3.2732
Isotropic polarizability alpha (Bohr^3): 78.8
HOMO energy (Hartree): -0.2476
LUMO energy (Hartree): 0.0642
HOMO-LUMO gap (Hartree): 0.3118
Electronic spatial extent r2 (Bohr^2): 1546.3433
Zero-point vibrational energy (Hartree): 0.202832
Internal energy at 0 K (Hartree): -462.548609
Internal energy at 298.15 K (Hartree): -462.537246
Enthalpy at 298.15 K (Hartree): -462.536301
Free energy at 298.15 K (Hartree): -462.585603
Heat capacity at 298.15 K (cal/mol K): 40.73
Atomization energy at 0 K (kcal/mol): -2052.2167287621
Atomization energy at 298.15 K (kcal/mol): -2065.526822161
Atomization enthalpy at 298.15 K (kcal/mol): -2078.56708669
Atomization free energy at 298.15 K (kcal/mol): -1898.921927643