Molecule SMILES: N=C1NC(=NO1)C#C
Rotational constants A, B, C (GHz): 7.20131, 1.38559, 1.16201
Dipole moment mu (Debye): 3.6485
Isotropic polarizability alpha (Bohr^3): 63.25
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): -0.0517
HOMO-LUMO gap (Hartree): 0.1809
Electronic spatial extent r2 (Bohr^2): 931.8065
Zero-point vibrational energy (Hartree): 0.071917
Internal energy at 0 K (Hartree): -393.535287
Internal energy at 298.15 K (Hartree): -393.528521
Enthalpy at 298.15 K (Hartree): -393.527576
Free energy at 298.15 K (Hartree): -393.566227
Heat capacity at 298.15 K (cal/mol K): 24.97
Atomization energy at 0 K (kcal/mol): -1149.105775962
Atomization energy at 298.15 K (kcal/mol): -1154.636640288
Atomization enthalpy at 298.15 K (kcal/mol): -1160.561580266
Atomization free energy at 298.15 K (kcal/mol): -1074.267170095