Molecule SMILES: CC(=[NH2+])N[C-](C#N)C#N
Rotational constants A, B, C (GHz): 2.2972, 1.20751, 0.87938
Dipole moment mu (Debye): 11.1762
Isotropic polarizability alpha (Bohr^3): 86.37
HOMO energy (Hartree): -0.1848
LUMO energy (Hartree): -0.0488
HOMO-LUMO gap (Hartree): 0.136
Electronic spatial extent r2 (Bohr^2): 1289.1141
Zero-point vibrational energy (Hartree): 0.111769
Internal energy at 0 K (Hartree): -412.993011
Internal energy at 298.15 K (Hartree): -412.98339
Enthalpy at 298.15 K (Hartree): -412.982446
Free energy at 298.15 K (Hartree): -413.027763
Heat capacity at 298.15 K (cal/mol K): 33.983
Atomization energy at 0 K (kcal/mol): -1519.870096121
Atomization energy at 298.15 K (kcal/mol): -1527.164260737
Atomization enthalpy at 298.15 K (kcal/mol): -1535.461184735
Atomization free energy at 298.15 K (kcal/mol): -1418.187910252