Molecule SMILES: N=C1OC2OC1C1CC21
Rotational constants A, B, C (GHz): 3.58378, 1.67843, 1.5314
Dipole moment mu (Debye): 2.6722
Isotropic polarizability alpha (Bohr^3): 67.99
HOMO energy (Hartree): -0.2631
LUMO energy (Hartree): 0.0217
HOMO-LUMO gap (Hartree): 0.2848
Electronic spatial extent r2 (Bohr^2): 891.4772
Zero-point vibrational energy (Hartree): 0.127698
Internal energy at 0 K (Hartree): -437.884582
Internal energy at 298.15 K (Hartree): -437.878477
Enthalpy at 298.15 K (Hartree): -437.877533
Free energy at 298.15 K (Hartree): -437.914897
Heat capacity at 298.15 K (cal/mol K): 25.582
Atomization energy at 0 K (kcal/mol): -1624.6333511801
Atomization energy at 298.15 K (kcal/mol): -1635.023017693
Atomization enthalpy at 298.15 K (kcal/mol): -1643.912937696
Atomization free energy at 298.15 K (kcal/mol): -1513.893700405