Molecule SMILES: N#C[C-](C#N)C1C[NH2+]C1
Rotational constants A, B, C (GHz): 2.85921, 1.27232, 1.01764
Dipole moment mu (Debye): 12.3381
Isotropic polarizability alpha (Bohr^3): 78.59
HOMO energy (Hartree): -0.165
LUMO energy (Hartree): -0.0112
HOMO-LUMO gap (Hartree): 0.1539
Electronic spatial extent r2 (Bohr^2): 1160.4101
Zero-point vibrational energy (Hartree): 0.126662
Internal energy at 0 K (Hartree): -396.87678
Internal energy at 298.15 K (Hartree): -396.868505
Enthalpy at 298.15 K (Hartree): -396.867561
Free energy at 298.15 K (Hartree): -396.910956
Heat capacity at 298.15 K (cal/mol K): 29.869
Atomization energy at 0 K (kcal/mol): -1595.538268886
Atomization energy at 298.15 K (kcal/mol): -1604.5662408691
Atomization enthalpy at 298.15 K (kcal/mol): -1613.456160872
Atomization free energy at 298.15 K (kcal/mol): -1487.117263866