Molecule SMILES: CC1=C[C-](C#N)C(=[NH2+])N1
Rotational constants A, B, C (GHz): 3.14375, 1.21368, 0.88214
Dipole moment mu (Debye): 6.291
Isotropic polarizability alpha (Bohr^3): 81.62
HOMO energy (Hartree): -0.1973
LUMO energy (Hartree): 0.0108
HOMO-LUMO gap (Hartree): 0.2081
Electronic spatial extent r2 (Bohr^2): 1266.024
Zero-point vibrational energy (Hartree): 0.125805
Internal energy at 0 K (Hartree): -396.995713
Internal energy at 298.15 K (Hartree): -396.986903
Enthalpy at 298.15 K (Hartree): -396.985959
Free energy at 298.15 K (Hartree): -397.029083
Heat capacity at 298.15 K (cal/mol K): 32.32
Atomization energy at 0 K (kcal/mol): -1670.1697967831
Atomization energy at 298.15 K (kcal/mol): -1678.862051451
Atomization enthalpy at 298.15 K (kcal/mol): -1687.751971454
Atomization free energy at 298.15 K (kcal/mol): -1561.2430195091