Molecule SMILES: COC1C2(O)CC1(O)C2
Rotational constants A, B, C (GHz): 2.16893, 1.63321, 1.1139
Dipole moment mu (Debye): 1.2026
Isotropic polarizability alpha (Bohr^3): 72.07
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): 0.0681
HOMO-LUMO gap (Hartree): 0.3139
Electronic spatial extent r2 (Bohr^2): 1136.0159
Zero-point vibrational energy (Hartree): 0.157286
Internal energy at 0 K (Hartree): -460.099246
Internal energy at 298.15 K (Hartree): -460.090105
Enthalpy at 298.15 K (Hartree): -460.089161
Free energy at 298.15 K (Hartree): -460.132805
Heat capacity at 298.15 K (cal/mol K): 34.731
Atomization energy at 0 K (kcal/mol): -1770.9226418231
Atomization energy at 298.15 K (kcal/mol): -1782.072849244
Atomization enthalpy at 298.15 K (kcal/mol): -1792.741757262
Atomization free energy at 298.15 K (kcal/mol): -1642.214270833