Molecule SMILES: [O-]C(=O)C1=CCNC1=[NH2+]
Rotational constants A, B, C (GHz): 2.89169, 1.49465, 0.99144
Dipole moment mu (Debye): 7.5448
Isotropic polarizability alpha (Bohr^3): 70.67
HOMO energy (Hartree): -0.2528
LUMO energy (Hartree): -0.0572
HOMO-LUMO gap (Hartree): 0.1956
Electronic spatial extent r2 (Bohr^2): 1112.0171
Zero-point vibrational energy (Hartree): 0.113997
Internal energy at 0 K (Hartree): -454.014372
Internal energy at 298.15 K (Hartree): -454.006515
Enthalpy at 298.15 K (Hartree): -454.005571
Free energy at 298.15 K (Hartree): -454.047531
Heat capacity at 298.15 K (cal/mol K): 28.764
Atomization energy at 0 K (kcal/mol): -1557.4735729461
Atomization energy at 298.15 K (kcal/mol): -1565.8746634381
Atomization enthalpy at 298.15 K (kcal/mol): -1574.171587436
Atomization free energy at 298.15 K (kcal/mol): -1454.895931734