Molecule SMILES: COC1(C)C2COC12
Rotational constants A, B, C (GHz): 3.07317, 2.10608, 1.59721
Dipole moment mu (Debye): 1.4853
Isotropic polarizability alpha (Bohr^3): 67.57
HOMO energy (Hartree): -0.2253
LUMO energy (Hartree): 0.0731
HOMO-LUMO gap (Hartree): 0.2984
Electronic spatial extent r2 (Bohr^2): 873.6988
Zero-point vibrational energy (Hartree): 0.152239
Internal energy at 0 K (Hartree): -384.880737
Internal energy at 298.15 K (Hartree): -384.872631
Enthalpy at 298.15 K (Hartree): -384.871687
Free energy at 298.15 K (Hartree): -384.912899
Heat capacity at 298.15 K (cal/mol K): 30.119
Atomization energy at 0 K (kcal/mol): -1674.3301814531
Atomization energy at 298.15 K (kcal/mol): -1685.241307945
Atomization enthalpy at 298.15 K (kcal/mol): -1695.317847467
Atomization free energy at 298.15 K (kcal/mol): -1554.128322467