Molecule SMILES: CC1=NOC(=O)C(=N)N1
Rotational constants A, B, C (GHz): 3.17269, 1.46157, 1.00693
Dipole moment mu (Debye): 4.9651
Isotropic polarizability alpha (Bohr^3): 68.75
HOMO energy (Hartree): -0.2563
LUMO energy (Hartree): -0.0597
HOMO-LUMO gap (Hartree): 0.1966
Electronic spatial extent r2 (Bohr^2): 1103.0172
Zero-point vibrational energy (Hartree): 0.101186
Internal energy at 0 K (Hartree): -470.02032
Internal energy at 298.15 K (Hartree): -470.012446
Enthalpy at 298.15 K (Hartree): -470.011502
Free energy at 298.15 K (Hartree): -470.052966
Heat capacity at 298.15 K (cal/mol K): 28.915
Atomization energy at 0 K (kcal/mol): -1412.6018251341
Atomization energy at 298.15 K (kcal/mol): -1420.1030677201
Atomization enthalpy at 298.15 K (kcal/mol): -1427.806995713
Atomization free energy at 298.15 K (kcal/mol): -1316.0796457721