Molecule SMILES: CCCOC(CC)C=O
Rotational constants A, B, C (GHz): 2.11442, 0.83106, 0.62931
Dipole moment mu (Debye): 2.1795
Isotropic polarizability alpha (Bohr^3): 84.2
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): -0.0283
HOMO-LUMO gap (Hartree): 0.2134
Electronic spatial extent r2 (Bohr^2): 1855.3479
Zero-point vibrational energy (Hartree): 0.201808
Internal energy at 0 K (Hartree): -425.438096
Internal energy at 298.15 K (Hartree): -425.426601
Enthalpy at 298.15 K (Hartree): -425.425657
Free energy at 298.15 K (Hartree): -425.476341
Heat capacity at 298.15 K (cal/mol K): 39.473
Atomization energy at 0 K (kcal/mol): -2119.544679408
Atomization energy at 298.15 K (kcal/mol): -2132.772569128
Atomization enthalpy at 298.15 K (kcal/mol): -2145.813461166
Atomization free energy at 298.15 K (kcal/mol): -1967.29091572