Molecule SMILES: NC(=[NH2+])C[C-](C#N)C#N
Rotational constants A, B, C (GHz): 1.8147, 1.79682, 1.06377
Dipole moment mu (Debye): 8.3465
Isotropic polarizability alpha (Bohr^3): 82.02
HOMO energy (Hartree): -0.1865
LUMO energy (Hartree): -0.05
HOMO-LUMO gap (Hartree): 0.1365
Electronic spatial extent r2 (Bohr^2): 1110.8616
Zero-point vibrational energy (Hartree): 0.112749
Internal energy at 0 K (Hartree): -412.996653
Internal energy at 298.15 K (Hartree): -412.987291
Enthalpy at 298.15 K (Hartree): -412.986347
Free energy at 298.15 K (Hartree): -413.031252
Heat capacity at 298.15 K (cal/mol K): 33.588
Atomization energy at 0 K (kcal/mol): -1522.155483899
Atomization energy at 298.15 K (kcal/mol): -1529.6121733461
Atomization enthalpy at 298.15 K (kcal/mol): -1537.909097344
Atomization free energy at 298.15 K (kcal/mol): -1420.377289153