Molecule SMILES: CNC12COC1C2OC
Rotational constants A, B, C (GHz): 2.58656, 1.30218, 1.02822
Dipole moment mu (Debye): 2.1427
Isotropic polarizability alpha (Bohr^3): 75.75
HOMO energy (Hartree): -0.2171
LUMO energy (Hartree): 0.0609
HOMO-LUMO gap (Hartree): 0.278
Electronic spatial extent r2 (Bohr^2): 1245.7184
Zero-point vibrational energy (Hartree): 0.169163
Internal energy at 0 K (Hartree): -440.203035
Internal energy at 298.15 K (Hartree): -440.193385
Enthalpy at 298.15 K (Hartree): -440.192441
Free energy at 298.15 K (Hartree): -440.238386
Heat capacity at 298.15 K (cal/mol K): 34.554
Atomization energy at 0 K (kcal/mol): -1823.780234929
Atomization energy at 298.15 K (kcal/mol): -1835.499593013
Atomization enthalpy at 298.15 K (kcal/mol): -1846.761497036
Atomization free energy at 298.15 K (kcal/mol): -1689.458795934