Molecule SMILES: COC(C=O)C(C)CO
Rotational constants A, B, C (GHz): 1.92376, 1.35549, 0.85456
Dipole moment mu (Debye): 3.0749
Isotropic polarizability alpha (Bohr^3): 76.5
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): -0.0166
HOMO-LUMO gap (Hartree): 0.2177
Electronic spatial extent r2 (Bohr^2): 1384.572
Zero-point vibrational energy (Hartree): 0.178531
Internal energy at 0 K (Hartree): -461.352876
Internal energy at 298.15 K (Hartree): -461.341793
Enthalpy at 298.15 K (Hartree): -461.340849
Free energy at 298.15 K (Hartree): -461.389609
Heat capacity at 298.15 K (cal/mol K): 38.636
Atomization energy at 0 K (kcal/mol): -1929.7351295791
Atomization energy at 298.15 K (kcal/mol): -1941.44382001
Atomization enthalpy at 298.15 K (kcal/mol): -1953.298720038
Atomization free energy at 298.15 K (kcal/mol): -1789.647510383