Molecule SMILES: CC1=C[C-](OC1=[NH2+])C#N
Rotational constants A, B, C (GHz): 3.67581, 1.1158, 0.86129
Dipole moment mu (Debye): 6.3827
Isotropic polarizability alpha (Bohr^3): 81.37
HOMO energy (Hartree): -0.2052
LUMO energy (Hartree): -0.0248
HOMO-LUMO gap (Hartree): 0.1804
Electronic spatial extent r2 (Bohr^2): 1274.2515
Zero-point vibrational energy (Hartree): 0.112827
Internal energy at 0 K (Hartree): -416.859113
Internal energy at 298.15 K (Hartree): -416.850364
Enthalpy at 298.15 K (Hartree): -416.84942
Free energy at 298.15 K (Hartree): -416.893128
Heat capacity at 298.15 K (cal/mol K): 31.209
Atomization energy at 0 K (kcal/mol): -1596.723005878
Atomization energy at 298.15 K (kcal/mol): -1604.564985851
Atomization enthalpy at 298.15 K (kcal/mol): -1612.8619098491
Atomization free energy at 298.15 K (kcal/mol): -1494.938536042