Molecule SMILES: COC1OCC(C)C1=O
Rotational constants A, B, C (GHz): 2.65694, 1.2889, 1.05129
Dipole moment mu (Debye): 2.3147
Isotropic polarizability alpha (Bohr^3): 71.92
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): -0.0305
HOMO-LUMO gap (Hartree): 0.2132
Electronic spatial extent r2 (Bohr^2): 1223.3348
Zero-point vibrational energy (Hartree): 0.157883
Internal energy at 0 K (Hartree): -460.179282
Internal energy at 298.15 K (Hartree): -460.169921
Enthalpy at 298.15 K (Hartree): -460.168977
Free energy at 298.15 K (Hartree): -460.214035
Heat capacity at 298.15 K (cal/mol K): 33.36
Atomization energy at 0 K (kcal/mol): -1821.1459521471
Atomization energy at 298.15 K (kcal/mol): -1832.158107588
Atomization enthalpy at 298.15 K (kcal/mol): -1842.827015606
Atomization free energy at 298.15 K (kcal/mol): -1693.186826903