Molecule SMILES: OCC12OC3CC1C23
Rotational constants A, B, C (GHz): 4.56014, 1.67811, 1.63051
Dipole moment mu (Debye): 1.9913
Isotropic polarizability alpha (Bohr^3): 63.61
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): 0.0664
HOMO-LUMO gap (Hartree): 0.302
Electronic spatial extent r2 (Bohr^2): 842.3963
Zero-point vibrational energy (Hartree): 0.130826
Internal energy at 0 K (Hartree): -383.663135
Internal energy at 298.15 K (Hartree): -383.656336
Enthalpy at 298.15 K (Hartree): -383.655392
Free energy at 298.15 K (Hartree): -383.69428
Heat capacity at 298.15 K (cal/mol K): 26.307
Atomization energy at 0 K (kcal/mol): -1538.1255879491
Atomization energy at 298.15 K (kcal/mol): -1548.079763216
Atomization enthalpy at 298.15 K (kcal/mol): -1556.970310728
Atomization free energy at 298.15 K (kcal/mol): -1430.656514082