Molecule SMILES: CCOC(CC)CC=O
Rotational constants A, B, C (GHz): 1.65106, 1.11141, 0.71819
Dipole moment mu (Debye): 2.5141
Isotropic polarizability alpha (Bohr^3): 84.08
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): -0.0209
HOMO-LUMO gap (Hartree): 0.2208
Electronic spatial extent r2 (Bohr^2): 1647.6744
Zero-point vibrational energy (Hartree): 0.201805
Internal energy at 0 K (Hartree): -425.437044
Internal energy at 298.15 K (Hartree): -425.425544
Enthalpy at 298.15 K (Hartree): -425.4246
Free energy at 298.15 K (Hartree): -425.475769
Heat capacity at 298.15 K (cal/mol K): 39.475
Atomization energy at 0 K (kcal/mol): -2118.8845399401
Atomization energy at 298.15 K (kcal/mol): -2132.1092921151
Atomization enthalpy at 298.15 K (kcal/mol): -2145.150184153
Atomization free energy at 298.15 K (kcal/mol): -1966.9319805721