Molecule SMILES: COC1C(O)C1(C)OC
Rotational constants A, B, C (GHz): 2.36721, 1.19433, 1.01132
Dipole moment mu (Debye): 1.4691
Isotropic polarizability alpha (Bohr^3): 75.6
HOMO energy (Hartree): -0.2232
LUMO energy (Hartree): 0.0692
HOMO-LUMO gap (Hartree): 0.2924
Electronic spatial extent r2 (Bohr^2): 1308.2992
Zero-point vibrational energy (Hartree): 0.178375
Internal energy at 0 K (Hartree): -461.315355
Internal energy at 298.15 K (Hartree): -461.304435
Enthalpy at 298.15 K (Hartree): -461.303491
Free energy at 298.15 K (Hartree): -461.35116
Heat capacity at 298.15 K (cal/mol K): 38.725
Atomization energy at 0 K (kcal/mol): -1906.1903643901
Atomization energy at 298.15 K (kcal/mol): -1918.0013387881
Atomization enthalpy at 298.15 K (kcal/mol): -1929.8562388161
Atomization free energy at 298.15 K (kcal/mol): -1765.520416842