Molecule SMILES: CC#C[C-](C#N)C(N)=[NH2+]
Rotational constants A, B, C (GHz): 2.29858, 1.07148, 0.73597
Dipole moment mu (Debye): 6.0071
Isotropic polarizability alpha (Bohr^3): 89.42
HOMO energy (Hartree): -0.1954
LUMO energy (Hartree): -0.0095
HOMO-LUMO gap (Hartree): 0.1859
Electronic spatial extent r2 (Bohr^2): 1497.9594
Zero-point vibrational energy (Hartree): 0.12362
Internal energy at 0 K (Hartree): -396.943238
Internal energy at 298.15 K (Hartree): -396.933058
Enthalpy at 298.15 K (Hartree): -396.932114
Free energy at 298.15 K (Hartree): -396.979281
Heat capacity at 298.15 K (cal/mol K): 35.787
Atomization energy at 0 K (kcal/mol): -1637.241262008
Atomization energy at 298.15 K (kcal/mol): -1645.0738293461
Atomization enthalpy at 298.15 K (kcal/mol): -1653.963749349
Atomization free energy at 298.15 K (kcal/mol): -1529.9918162911