Molecule SMILES: CC1C(N1C=[NH2+])C([O-])=O
Rotational constants A, B, C (GHz): 1.91491, 1.66811, 0.94027
Dipole moment mu (Debye): 5.5606
Isotropic polarizability alpha (Bohr^3): 72.88
HOMO energy (Hartree): -0.2508
LUMO energy (Hartree): -0.019
HOMO-LUMO gap (Hartree): 0.2318
Electronic spatial extent r2 (Bohr^2): 1219.9115
Zero-point vibrational energy (Hartree): 0.134997
Internal energy at 0 K (Hartree): -455.161124
Internal energy at 298.15 K (Hartree): -455.152321
Enthalpy at 298.15 K (Hartree): -455.151376
Free energy at 298.15 K (Hartree): -455.195089
Heat capacity at 298.15 K (cal/mol K): 31.841
Atomization energy at 0 K (kcal/mol): -1649.2191538
Atomization energy at 298.15 K (kcal/mol): -1658.803726266
Atomization enthalpy at 298.15 K (kcal/mol): -1668.286014765
Atomization free energy at 298.15 K (kcal/mol): -1533.77632307