Molecule SMILES: COC1(C)C2OC1C2O
Rotational constants A, B, C (GHz): 2.91303, 1.43443, 1.15117
Dipole moment mu (Debye): 1.8752
Isotropic polarizability alpha (Bohr^3): 71.99
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): 0.0554
HOMO-LUMO gap (Hartree): 0.2952
Electronic spatial extent r2 (Bohr^2): 1110.8608
Zero-point vibrational energy (Hartree): 0.156192
Internal energy at 0 K (Hartree): -460.066218
Internal energy at 298.15 K (Hartree): -460.057007
Enthalpy at 298.15 K (Hartree): -460.056063
Free energy at 298.15 K (Hartree): -460.09998
Heat capacity at 298.15 K (cal/mol K): 34.49
Atomization energy at 0 K (kcal/mol): -1750.1972745711
Atomization energy at 298.15 K (kcal/mol): -1761.3035563621
Atomization enthalpy at 298.15 K (kcal/mol): -1771.97246438
Atomization free energy at 298.15 K (kcal/mol): -1621.616287908