Molecule SMILES: CNC(C=O)C(=N)OC
Rotational constants A, B, C (GHz): 2.6392, 1.07117, 0.82933
Dipole moment mu (Debye): 3.7313
Isotropic polarizability alpha (Bohr^3): 74.49
HOMO energy (Hartree): -0.2228
LUMO energy (Hartree): -0.0175
HOMO-LUMO gap (Hartree): 0.2054
Electronic spatial extent r2 (Bohr^2): 1420.5697
Zero-point vibrational energy (Hartree): 0.156957
Internal energy at 0 K (Hartree): -456.33547
Internal energy at 298.15 K (Hartree): -456.325044
Enthalpy at 298.15 K (Hartree): -456.324099
Free energy at 298.15 K (Hartree): -456.371915
Heat capacity at 298.15 K (cal/mol K): 35.786
Atomization energy at 0 K (kcal/mol): -1758.280218
Atomization energy at 298.15 K (kcal/mol): -1768.623448847
Atomization enthalpy at 298.15 K (kcal/mol): -1779.291729356
Atomization free energy at 298.15 K (kcal/mol): -1631.022647818