Molecule SMILES: CNC12COC1C2O
Rotational constants A, B, C (GHz): 3.34231, 1.74733, 1.41941
Dipole moment mu (Debye): 1.9525
Isotropic polarizability alpha (Bohr^3): 63.69
HOMO energy (Hartree): -0.2118
LUMO energy (Hartree): 0.0527
HOMO-LUMO gap (Hartree): 0.2645
Electronic spatial extent r2 (Bohr^2): 925.6085
Zero-point vibrational energy (Hartree): 0.141277
Internal energy at 0 K (Hartree): -400.92552
Internal energy at 298.15 K (Hartree): -400.917357
Enthalpy at 298.15 K (Hartree): -400.916412
Free energy at 298.15 K (Hartree): -400.958876
Heat capacity at 298.15 K (cal/mol K): 29.944
Atomization energy at 0 K (kcal/mol): -1553.827745656
Atomization energy at 298.15 K (kcal/mol): -1563.813923882
Atomization enthalpy at 298.15 K (kcal/mol): -1573.29683989
Atomization free energy at 298.15 K (kcal/mol): -1440.752506383