Molecule SMILES: NC(CO)C1=NON=N1
Rotational constants A, B, C (GHz): 4.08803, 0.99519, 0.85679
Dipole moment mu (Debye): 2.1554
Isotropic polarizability alpha (Bohr^3): 62.83
HOMO energy (Hartree): -0.272
LUMO energy (Hartree): -0.0782
HOMO-LUMO gap (Hartree): 0.1938
Electronic spatial extent r2 (Bohr^2): 1277.9679
Zero-point vibrational energy (Hartree): 0.11269
Internal energy at 0 K (Hartree): -487.193865
Internal energy at 298.15 K (Hartree): -487.185597
Enthalpy at 298.15 K (Hartree): -487.184653
Free energy at 298.15 K (Hartree): -487.227718
Heat capacity at 298.15 K (cal/mol K): 29.551
Atomization energy at 0 K (kcal/mol): -1372.556083281
Atomization energy at 298.15 K (kcal/mol): -1380.698012556
Atomization enthalpy at 298.15 K (kcal/mol): -1388.994936554
Atomization free energy at 298.15 K (kcal/mol): -1269.797719477