Molecule SMILES: OCC12OC1C1CC21
Rotational constants A, B, C (GHz): 4.15593, 1.72357, 1.50061
Dipole moment mu (Debye): 1.606
Isotropic polarizability alpha (Bohr^3): 63.87
HOMO energy (Hartree): -0.2268
LUMO energy (Hartree): 0.0539
HOMO-LUMO gap (Hartree): 0.2807
Electronic spatial extent r2 (Bohr^2): 871.4949
Zero-point vibrational energy (Hartree): 0.129477
Internal energy at 0 K (Hartree): -383.650441
Internal energy at 298.15 K (Hartree): -383.643227
Enthalpy at 298.15 K (Hartree): -383.642283
Free energy at 298.15 K (Hartree): -383.681912
Heat capacity at 298.15 K (cal/mol K): 27.685
Atomization energy at 0 K (kcal/mol): -1530.159988703
Atomization energy at 298.15 K (kcal/mol): -1539.853747735
Atomization enthalpy at 298.15 K (kcal/mol): -1548.744295247
Atomization free energy at 298.15 K (kcal/mol): -1422.8954827701