Molecule SMILES: [NH3+]CC1=NOC([O-])=C1
Rotational constants A, B, C (GHz): 6.23391, 1.27155, 1.11176
Dipole moment mu (Debye): 6.7648
Isotropic polarizability alpha (Bohr^3): 61.85
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): -0.0245
HOMO-LUMO gap (Hartree): 0.2058
Electronic spatial extent r2 (Bohr^2): 1020.4643
Zero-point vibrational energy (Hartree): 0.108643
Internal energy at 0 K (Hartree): -415.852297
Internal energy at 298.15 K (Hartree): -415.845098
Enthalpy at 298.15 K (Hartree): -415.844154
Free energy at 298.15 K (Hartree): -415.883995
Heat capacity at 298.15 K (cal/mol K): 26.527
Atomization energy at 0 K (kcal/mol): -1359.618102719
Atomization energy at 298.15 K (kcal/mol): -1367.54291388
Atomization enthalpy at 298.15 K (kcal/mol): -1375.2474693821
Atomization free energy at 298.15 K (kcal/mol): -1265.2507892631