Molecule SMILES: NC1=C(O)C(=N)C=NN1
Rotational constants A, B, C (GHz): 2.36767, 1.91749, 1.06215
Dipole moment mu (Debye): 3.0577
Isotropic polarizability alpha (Bohr^3): 76.64
HOMO energy (Hartree): -0.1879
LUMO energy (Hartree): -0.0272
HOMO-LUMO gap (Hartree): 0.1607
Electronic spatial extent r2 (Bohr^2): 1050.131
Zero-point vibrational energy (Hartree): 0.115331
Internal energy at 0 K (Hartree): -450.138901
Internal energy at 298.15 K (Hartree): -450.13108
Enthalpy at 298.15 K (Hartree): -450.130136
Free energy at 298.15 K (Hartree): -450.170858
Heat capacity at 298.15 K (cal/mol K): 30.268
Atomization energy at 0 K (kcal/mol): -1474.741531368
Atomization energy at 298.15 K (kcal/mol): -1483.164584675
Atomization enthalpy at 298.15 K (kcal/mol): -1491.461508673
Atomization free energy at 298.15 K (kcal/mol): -1371.049434172