Molecule SMILES: COC(CC=O)C(C)O
Rotational constants A, B, C (GHz): 2.32188, 1.03183, 0.75924
Dipole moment mu (Debye): 3.2419
Isotropic polarizability alpha (Bohr^3): 76.88
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): -0.0203
HOMO-LUMO gap (Hartree): 0.2274
Electronic spatial extent r2 (Bohr^2): 1509.2168
Zero-point vibrational energy (Hartree): 0.177872
Internal energy at 0 K (Hartree): -461.359391
Internal energy at 298.15 K (Hartree): -461.348261
Enthalpy at 298.15 K (Hartree): -461.347317
Free energy at 298.15 K (Hartree): -461.396474
Heat capacity at 298.15 K (cal/mol K): 38.773
Atomization energy at 0 K (kcal/mol): -1933.8233507141
Atomization energy at 298.15 K (kcal/mol): -1945.5025482221
Atomization enthalpy at 298.15 K (kcal/mol): -1957.35744825
Atomization free energy at 298.15 K (kcal/mol): -1793.9553596681