Molecule SMILES: COC1COC1
Rotational constants A, B, C (GHz): 9.2142, 2.40798, 2.08586
Dipole moment mu (Debye): 2.1966
Isotropic polarizability alpha (Bohr^3): 49.83
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): 0.0697
HOMO-LUMO gap (Hartree): 0.3167
Electronic spatial extent r2 (Bohr^2): 615.1353
Zero-point vibrational energy (Hartree): 0.119168
Internal energy at 0 K (Hartree): -307.528446
Internal energy at 298.15 K (Hartree): -307.522006
Enthalpy at 298.15 K (Hartree): -307.521062
Free energy at 298.15 K (Hartree): -307.558945
Heat capacity at 298.15 K (cal/mol K): 21.718
Atomization energy at 0 K (kcal/mol): -1261.303130144
Atomization energy at 298.15 K (kcal/mol): -1269.704220636
Atomization enthalpy at 298.15 K (kcal/mol): -1277.410031156
Atomization free energy at 298.15 K (kcal/mol): -1171.682922273