Molecule SMILES: CN=C(C(=NO)C#C)N
Rotational constants A, B, C (GHz): 2.65278, 1.17974, 0.82174
Dipole moment mu (Debye): 2.4743
Isotropic polarizability alpha (Bohr^3): 81.94
HOMO energy (Hartree): -0.2318
LUMO energy (Hartree): -0.0512
HOMO-LUMO gap (Hartree): 0.1806
Electronic spatial extent r2 (Bohr^2): 1348.941
Zero-point vibrational energy (Hartree): 0.121346
Internal energy at 0 K (Hartree): -433.991723
Internal energy at 298.15 K (Hartree): -433.981804
Enthalpy at 298.15 K (Hartree): -433.980859
Free energy at 298.15 K (Hartree): -434.02644
Heat capacity at 298.15 K (cal/mol K): 35.932
Atomization energy at 0 K (kcal/mol): -1530.99018311
Atomization energy at 298.15 K (kcal/mol): -1538.985902788
Atomization enthalpy at 298.15 K (kcal/mol): -1547.875195282
Atomization free energy at 298.15 K (kcal/mol): -1422.652636787