Molecule SMILES: COC(CO)C(C)(C)O
Rotational constants A, B, C (GHz): 2.08103, 1.22304, 0.95953
Dipole moment mu (Debye): 1.7037
Isotropic polarizability alpha (Bohr^3): 78.32
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): 0.0712
HOMO-LUMO gap (Hartree): 0.3051
Electronic spatial extent r2 (Bohr^2): 1365.1707
Zero-point vibrational energy (Hartree): 0.201232
Internal energy at 0 K (Hartree): -462.549131
Internal energy at 298.15 K (Hartree): -462.537385
Enthalpy at 298.15 K (Hartree): -462.536441
Free energy at 298.15 K (Hartree): -462.585717
Heat capacity at 298.15 K (cal/mol K): 42.486
Atomization energy at 0 K (kcal/mol): -2052.5442884601
Atomization energy at 298.15 K (kcal/mol): -2065.614045912
Atomization enthalpy at 298.15 K (kcal/mol): -2078.65493795
Atomization free energy at 298.15 K (kcal/mol): -1898.993463669