Molecule SMILES: COC1C2OC(C)C12
Rotational constants A, B, C (GHz): 3.26184, 1.82713, 1.57761
Dipole moment mu (Debye): 1.3394
Isotropic polarizability alpha (Bohr^3): 67.93
HOMO energy (Hartree): -0.2271
LUMO energy (Hartree): 0.0771
HOMO-LUMO gap (Hartree): 0.3042
Electronic spatial extent r2 (Bohr^2): 906.0737
Zero-point vibrational energy (Hartree): 0.152531
Internal energy at 0 K (Hartree): -384.881746
Internal energy at 298.15 K (Hartree): -384.873676
Enthalpy at 298.15 K (Hartree): -384.872732
Free energy at 298.15 K (Hartree): -384.914231
Heat capacity at 298.15 K (cal/mol K): 29.715
Atomization energy at 0 K (kcal/mol): -1674.9633380341
Atomization energy at 298.15 K (kcal/mol): -1685.89705485
Atomization enthalpy at 298.15 K (kcal/mol): -1695.973594372
Atomization free energy at 298.15 K (kcal/mol): -1554.964164455