Molecule SMILES: COC(CO)C(C)O
Rotational constants A, B, C (GHz): 2.58616, 1.50955, 1.02696
Dipole moment mu (Debye): 2.4216
Isotropic polarizability alpha (Bohr^3): 67.78
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): 0.0696
HOMO-LUMO gap (Hartree): 0.3034
Electronic spatial extent r2 (Bohr^2): 1171.0856
Zero-point vibrational energy (Hartree): 0.173727
Internal energy at 0 K (Hartree): -423.256761
Internal energy at 298.15 K (Hartree): -423.246394
Enthalpy at 298.15 K (Hartree): -423.245449
Free energy at 298.15 K (Hartree): -423.292112
Heat capacity at 298.15 K (cal/mol K): 36.453
Atomization energy at 0 K (kcal/mol): -1773.270152992
Atomization energy at 298.15 K (kcal/mol): -1784.5389596141
Atomization enthalpy at 298.15 K (kcal/mol): -1795.800863637
Atomization free energy at 298.15 K (kcal/mol): -1641.442434763