Molecule SMILES: COC(C(C)O)C(C)=O
Rotational constants A, B, C (GHz): 1.82944, 1.46219, 1.0125
Dipole moment mu (Debye): 2.8361
Isotropic polarizability alpha (Bohr^3): 75.6
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): -0.0152
HOMO-LUMO gap (Hartree): 0.2217
Electronic spatial extent r2 (Bohr^2): 1295.1115
Zero-point vibrational energy (Hartree): 0.178234
Internal energy at 0 K (Hartree): -461.371767
Internal energy at 298.15 K (Hartree): -461.360674
Enthalpy at 298.15 K (Hartree): -461.35973
Free energy at 298.15 K (Hartree): -461.408211
Heat capacity at 298.15 K (cal/mol K): 39.185
Atomization energy at 0 K (kcal/mol): -1941.5894020981
Atomization energy at 298.15 K (kcal/mol): -1953.2918174391
Atomization enthalpy at 298.15 K (kcal/mol): -1965.1467174671
Atomization free energy at 298.15 K (kcal/mol): -1801.320432801