Molecule SMILES: CCOC1COCC1=O
Rotational constants A, B, C (GHz): 3.30989, 1.02495, 0.82711
Dipole moment mu (Debye): 1.2091
Isotropic polarizability alpha (Bohr^3): 72.75
HOMO energy (Hartree): -0.2294
LUMO energy (Hartree): -0.0329
HOMO-LUMO gap (Hartree): 0.1966
Electronic spatial extent r2 (Bohr^2): 1407.7065
Zero-point vibrational energy (Hartree): 0.157748
Internal energy at 0 K (Hartree): -460.169345
Internal energy at 298.15 K (Hartree): -460.1601
Enthalpy at 298.15 K (Hartree): -460.159156
Free energy at 298.15 K (Hartree): -460.204322
Heat capacity at 298.15 K (cal/mol K): 32.919
Atomization energy at 0 K (kcal/mol): -1814.9103952141
Atomization energy at 298.15 K (kcal/mol): -1825.9953416991
Atomization enthalpy at 298.15 K (kcal/mol): -1836.664249717
Atomization free energy at 298.15 K (kcal/mol): -1687.091831986