Molecule SMILES: COC1COC(C)C1=O
Rotational constants A, B, C (GHz): 2.805, 1.28542, 1.00004
Dipole moment mu (Debye): 0.9635
Isotropic polarizability alpha (Bohr^3): 71.99
HOMO energy (Hartree): -0.2293
LUMO energy (Hartree): -0.0333
HOMO-LUMO gap (Hartree): 0.1961
Electronic spatial extent r2 (Bohr^2): 1233.0844
Zero-point vibrational energy (Hartree): 0.15753
Internal energy at 0 K (Hartree): -460.169674
Internal energy at 298.15 K (Hartree): -460.160297
Enthalpy at 298.15 K (Hartree): -460.159353
Free energy at 298.15 K (Hartree): -460.204337
Heat capacity at 298.15 K (cal/mol K): 33.597
Atomization energy at 0 K (kcal/mol): -1815.1168456751
Atomization energy at 298.15 K (kcal/mol): -1826.1189609721
Atomization enthalpy at 298.15 K (kcal/mol): -1836.7878689901
Atomization free energy at 298.15 K (kcal/mol): -1687.1012446211