Molecule SMILES: [NH3+]CC1OC=N[C-]1C#N
Rotational constants A, B, C (GHz): 2.46124, 1.39506, 1.07196
Dipole moment mu (Debye): 5.6283
Isotropic polarizability alpha (Bohr^3): 69.26
HOMO energy (Hartree): -0.2634
LUMO energy (Hartree): -0.0013
HOMO-LUMO gap (Hartree): 0.2621
Electronic spatial extent r2 (Bohr^2): 1132.4662
Zero-point vibrational energy (Hartree): 0.126164
Internal energy at 0 K (Hartree): -434.081107
Internal energy at 298.15 K (Hartree): -434.072797
Enthalpy at 298.15 K (Hartree): -434.071853
Free energy at 298.15 K (Hartree): -434.114668
Heat capacity at 298.15 K (cal/mol K): 29.92
Atomization energy at 0 K (kcal/mol): -1587.079447566
Atomization energy at 298.15 K (kcal/mol): -1596.084829225
Atomization enthalpy at 298.15 K (kcal/mol): -1604.974749228
Atomization free energy at 298.15 K (kcal/mol): -1478.016500839