Molecule SMILES: COC1COC1C
Rotational constants A, B, C (GHz): 4.37528, 2.12076, 1.60088
Dipole moment mu (Debye): 2.1281
Isotropic polarizability alpha (Bohr^3): 60.81
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): 0.0757
HOMO-LUMO gap (Hartree): 0.3206
Electronic spatial extent r2 (Bohr^2): 812.4726
Zero-point vibrational energy (Hartree): 0.14708
Internal energy at 0 K (Hartree): -346.824672
Internal energy at 298.15 K (Hartree): -346.816827
Enthalpy at 298.15 K (Hartree): -346.815882
Free energy at 298.15 K (Hartree): -346.857051
Heat capacity at 298.15 K (cal/mol K): 27.373
Atomization energy at 0 K (kcal/mol): -1542.9969403161
Atomization energy at 298.15 K (kcal/mol): -1553.182666404
Atomization enthalpy at 298.15 K (kcal/mol): -1562.666209921
Atomization free energy at 298.15 K (kcal/mol): -1432.058369188