Molecule SMILES: CNC1C[NH2+]C1C([O-])=O
Rotational constants A, B, C (GHz): 2.27944, 1.3235, 1.03126
Dipole moment mu (Debye): 5.5087
Isotropic polarizability alpha (Bohr^3): 72.06
HOMO energy (Hartree): -0.2289
LUMO energy (Hartree): 0.0131
HOMO-LUMO gap (Hartree): 0.2419
Electronic spatial extent r2 (Bohr^2): 1230.2673
Zero-point vibrational energy (Hartree): 0.160382
Internal energy at 0 K (Hartree): -456.34284
Internal energy at 298.15 K (Hartree): -456.333851
Enthalpy at 298.15 K (Hartree): -456.332907
Free energy at 298.15 K (Hartree): -456.377086
Heat capacity at 298.15 K (cal/mol K): 32.821
Atomization energy at 0 K (kcal/mol): -1762.9049593301
Atomization energy at 298.15 K (kcal/mol): -1774.1499206101
Atomization enthalpy at 298.15 K (kcal/mol): -1784.818828628
Atomization free energy at 298.15 K (kcal/mol): -1634.267496857