Molecule SMILES: NC1=COC(=N)C(O)=N1
Rotational constants A, B, C (GHz): 3.08604, 1.48727, 1.00482
Dipole moment mu (Debye): 3.6285
Isotropic polarizability alpha (Bohr^3): 72.06
HOMO energy (Hartree): -0.1933
LUMO energy (Hartree): -0.0481
HOMO-LUMO gap (Hartree): 0.1452
Electronic spatial extent r2 (Bohr^2): 1093.0582
Zero-point vibrational energy (Hartree): 0.102188
Internal energy at 0 K (Hartree): -470.029462
Internal energy at 298.15 K (Hartree): -470.021757
Enthalpy at 298.15 K (Hartree): -470.020813
Free energy at 298.15 K (Hartree): -470.061625
Heat capacity at 298.15 K (cal/mol K): 29.589
Atomization energy at 0 K (kcal/mol): -1418.3385124121
Atomization energy at 298.15 K (kcal/mol): -1425.945804019
Atomization enthalpy at 298.15 K (kcal/mol): -1433.649732012
Atomization free energy at 298.15 K (kcal/mol): -1321.513246203