Molecule SMILES: N=C1CN=C(CC#N)N1
Rotational constants A, B, C (GHz): 5.8465, 0.88824, 0.77849
Dipole moment mu (Debye): 5.399
Isotropic polarizability alpha (Bohr^3): 73.22
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): -0.0164
HOMO-LUMO gap (Hartree): 0.2297
Electronic spatial extent r2 (Bohr^2): 1370.0533
Zero-point vibrational energy (Hartree): 0.113519
Internal energy at 0 K (Hartree): -413.025819
Internal energy at 298.15 K (Hartree): -413.017481
Enthalpy at 298.15 K (Hartree): -413.016537
Free energy at 298.15 K (Hartree): -413.059785
Heat capacity at 298.15 K (cal/mol K): 29.707
Atomization energy at 0 K (kcal/mol): -1540.457411393
Atomization energy at 298.15 K (kcal/mol): -1548.556670056
Atomization enthalpy at 298.15 K (kcal/mol): -1556.853594054
Atomization free energy at 298.15 K (kcal/mol): -1438.28200345