Molecule SMILES: N=C1NC(CC=O)=NO1
Rotational constants A, B, C (GHz): 6.68186, 0.82216, 0.74217
Dipole moment mu (Debye): 3.0103
Isotropic polarizability alpha (Bohr^3): 66.28
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): -0.0434
HOMO-LUMO gap (Hartree): 0.1926
Electronic spatial extent r2 (Bohr^2): 1416.4069
Zero-point vibrational energy (Hartree): 0.099902
Internal energy at 0 K (Hartree): -470.003766
Internal energy at 298.15 K (Hartree): -469.995482
Enthalpy at 298.15 K (Hartree): -469.994538
Free energy at 298.15 K (Hartree): -470.038155
Heat capacity at 298.15 K (cal/mol K): 28.996
Atomization energy at 0 K (kcal/mol): -1402.214041148
Atomization energy at 298.15 K (kcal/mol): -1409.458005044
Atomization enthalpy at 298.15 K (kcal/mol): -1417.161933037
Atomization free energy at 298.15 K (kcal/mol): -1306.785609973