Molecule SMILES: [NH3+]CC(O)C1=NC=N[N-]1
Rotational constants A, B, C (GHz): 3.27257, 1.2308, 1.02405
Dipole moment mu (Debye): 5.4194
Isotropic polarizability alpha (Bohr^3): 69.76
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): 0.0191
HOMO-LUMO gap (Hartree): 0.2654
Electronic spatial extent r2 (Bohr^2): 1166.3036
Zero-point vibrational energy (Hartree): 0.138917
Internal energy at 0 K (Hartree): -451.336175
Internal energy at 298.15 K (Hartree): -451.32797
Enthalpy at 298.15 K (Hartree): -451.327026
Free energy at 298.15 K (Hartree): -451.3692
Heat capacity at 298.15 K (cal/mol K): 30.64
Atomization energy at 0 K (kcal/mol): -1598.1901219201
Atomization energy at 298.15 K (kcal/mol): -1608.149317259
Atomization enthalpy at 298.15 K (kcal/mol): -1617.632233267
Atomization free energy at 298.15 K (kcal/mol): -1481.797242564