Molecule SMILES: N=C1OC=NN1CC=O
Rotational constants A, B, C (GHz): 3.50255, 1.11197, 0.88982
Dipole moment mu (Debye): 3.2517
Isotropic polarizability alpha (Bohr^3): 65.47
HOMO energy (Hartree): -0.2268
LUMO energy (Hartree): -0.0371
HOMO-LUMO gap (Hartree): 0.1897
Electronic spatial extent r2 (Bohr^2): 1220.6982
Zero-point vibrational energy (Hartree): 0.100174
Internal energy at 0 K (Hartree): -470.010485
Internal energy at 298.15 K (Hartree): -470.002367
Enthalpy at 298.15 K (Hartree): -470.001423
Free energy at 298.15 K (Hartree): -470.044909
Heat capacity at 298.15 K (cal/mol K): 28.134
Atomization energy at 0 K (kcal/mol): -1406.430274119
Atomization energy at 298.15 K (kcal/mol): -1413.778404509
Atomization enthalpy at 298.15 K (kcal/mol): -1421.482332502
Atomization free energy at 298.15 K (kcal/mol): -1311.0238057591