Molecule SMILES: COC1COC1(C)CO
Rotational constants A, B, C (GHz): 3.16275, 1.03219, 0.95509
Dipole moment mu (Debye): 3.1454
Isotropic polarizability alpha (Bohr^3): 75.22
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): 0.0658
HOMO-LUMO gap (Hartree): 0.3148
Electronic spatial extent r2 (Bohr^2): 1341.9891
Zero-point vibrational energy (Hartree): 0.18004
Internal energy at 0 K (Hartree): -461.331712
Internal energy at 298.15 K (Hartree): -461.321549
Enthalpy at 298.15 K (Hartree): -461.320605
Free energy at 298.15 K (Hartree): -461.367056
Heat capacity at 298.15 K (cal/mol K): 36.653
Atomization energy at 0 K (kcal/mol): -1916.4545291031
Atomization energy at 298.15 K (kcal/mol): -1928.7405278141
Atomization enthalpy at 298.15 K (kcal/mol): -1940.5954278421
Atomization free energy at 298.15 K (kcal/mol): -1775.495299906