Molecule SMILES: [NH3+]CCN=C1[N-]N=NO1
Rotational constants A, B, C (GHz): 3.50047, 1.18399, 0.92636
Dipole moment mu (Debye): 6.1273
Isotropic polarizability alpha (Bohr^3): 69.33
HOMO energy (Hartree): -0.2283
LUMO energy (Hartree): -0.0287
HOMO-LUMO gap (Hartree): 0.1996
Electronic spatial extent r2 (Bohr^2): 1213.8541
Zero-point vibrational energy (Hartree): 0.125218
Internal energy at 0 K (Hartree): -467.324557
Internal energy at 298.15 K (Hartree): -467.316474
Enthalpy at 298.15 K (Hartree): -467.31553
Free energy at 298.15 K (Hartree): -467.357736
Heat capacity at 298.15 K (cal/mol K): 29.449
Atomization energy at 0 K (kcal/mol): -1442.295551014
Atomization energy at 298.15 K (kcal/mol): -1451.4421221981
Atomization enthalpy at 298.15 K (kcal/mol): -1460.3320422011
Atomization free energy at 298.15 K (kcal/mol): -1332.376682011