Molecule SMILES: NC(=[NH2+])[C-]1NC=CC1=O
Rotational constants A, B, C (GHz): 2.7662, 1.56266, 1.00641
Dipole moment mu (Debye): 5.7402
Isotropic polarizability alpha (Bohr^3): 80.56
HOMO energy (Hartree): -0.1797
LUMO energy (Hartree): -0.0216
HOMO-LUMO gap (Hartree): 0.1581
Electronic spatial extent r2 (Bohr^2): 1115.8516
Zero-point vibrational energy (Hartree): 0.126549
Internal energy at 0 K (Hartree): -434.117539
Internal energy at 298.15 K (Hartree): -434.109482
Enthalpy at 298.15 K (Hartree): -434.108538
Free energy at 298.15 K (Hartree): -434.149737
Heat capacity at 298.15 K (cal/mol K): 31.688
Atomization energy at 0 K (kcal/mol): -1609.940855454
Atomization energy at 298.15 K (kcal/mol): -1619.1049968901
Atomization enthalpy at 298.15 K (kcal/mol): -1627.994916893
Atomization free energy at 298.15 K (kcal/mol): -1500.02261396