Molecule SMILES: OC12COC3C1COC23
Rotational constants A, B, C (GHz): 2.74321, 2.01422, 1.53088
Dipole moment mu (Debye): 1.147
Isotropic polarizability alpha (Bohr^3): 66.11
HOMO energy (Hartree): -0.226
LUMO energy (Hartree): 0.0553
HOMO-LUMO gap (Hartree): 0.2812
Electronic spatial extent r2 (Bohr^2): 885.3443
Zero-point vibrational energy (Hartree): 0.1379
Internal energy at 0 K (Hartree): -458.930165
Internal energy at 298.15 K (Hartree): -458.923474
Enthalpy at 298.15 K (Hartree): -458.92253
Free energy at 298.15 K (Hartree): -458.960833
Heat capacity at 298.15 K (cal/mol K): 27.654
Atomization energy at 0 K (kcal/mol): -1665.1654125081
Atomization energy at 298.15 K (kcal/mol): -1676.075911491
Atomization enthalpy at 298.15 K (kcal/mol): -1685.558827499
Atomization free energy at 298.15 K (kcal/mol): -1548.013874771