Molecule SMILES: CN1C2C3OC(=N)C1C23
Rotational constants A, B, C (GHz): 2.60613, 2.04346, 1.57117
Dipole moment mu (Debye): 2.6623
Isotropic polarizability alpha (Bohr^3): 72.78
HOMO energy (Hartree): -0.2156
LUMO energy (Hartree): 0.014
HOMO-LUMO gap (Hartree): 0.2296
Electronic spatial extent r2 (Bohr^2): 897.1645
Zero-point vibrational energy (Hartree): 0.137716
Internal energy at 0 K (Hartree): -417.964702
Internal energy at 298.15 K (Hartree): -417.957687
Enthalpy at 298.15 K (Hartree): -417.956743
Free energy at 298.15 K (Hartree): -417.995927
Heat capacity at 298.15 K (cal/mol K): 28.056
Atomization energy at 0 K (kcal/mol): -1662.638433765
Atomization energy at 298.15 K (kcal/mol): -1673.345619832
Atomization enthalpy at 298.15 K (kcal/mol): -1682.82853584
Atomization free energy at 298.15 K (kcal/mol): -1545.732252047