Molecule SMILES: CCOC(CO)C(C)O
Rotational constants A, B, C (GHz): 2.13199, 1.05411, 0.78629
Dipole moment mu (Debye): 2.6514
Isotropic polarizability alpha (Bohr^3): 78.8
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): 0.067
HOMO-LUMO gap (Hartree): 0.3153
Electronic spatial extent r2 (Bohr^2): 1549.659
Zero-point vibrational energy (Hartree): 0.203253
Internal energy at 0 K (Hartree): -462.554794
Internal energy at 298.15 K (Hartree): -462.54363
Enthalpy at 298.15 K (Hartree): -462.542685
Free energy at 298.15 K (Hartree): -462.591895
Heat capacity at 298.15 K (cal/mol K): 40.13
Atomization energy at 0 K (kcal/mol): -2056.0978719271
Atomization energy at 298.15 K (kcal/mol): -2069.532839617
Atomization enthalpy at 298.15 K (kcal/mol): -2082.573104146
Atomization free energy at 298.15 K (kcal/mol): -1902.8702142711