Molecule SMILES: CC(=N[O-])C#CC(N)=[NH2+]
Rotational constants A, B, C (GHz): 4.31113, 0.65296, 0.57035
Dipole moment mu (Debye): 8.6127
Isotropic polarizability alpha (Bohr^3): 108.26
HOMO energy (Hartree): -0.1749
LUMO energy (Hartree): -0.0654
HOMO-LUMO gap (Hartree): 0.1095
Electronic spatial extent r2 (Bohr^2): 1853.0281
Zero-point vibrational energy (Hartree): 0.121478
Internal energy at 0 K (Hartree): -433.987326
Internal energy at 298.15 K (Hartree): -433.977043
Enthalpy at 298.15 K (Hartree): -433.976098
Free energy at 298.15 K (Hartree): -434.023371
Heat capacity at 298.15 K (cal/mol K): 36.027
Atomization energy at 0 K (kcal/mol): -1528.231026037
Atomization energy at 298.15 K (kcal/mol): -1535.998332439
Atomization enthalpy at 298.15 K (kcal/mol): -1544.887624933
Atomization free energy at 298.15 K (kcal/mol): -1420.726811666