Molecule SMILES: c1c(c2cnoc2[nH]1)N
Rotational constants A, B, C (GHz): 3.43662, 1.61516, 1.10055
Dipole moment mu (Debye): 4.1789
Isotropic polarizability alpha (Bohr^3): 69.66
HOMO energy (Hartree): -0.1913
LUMO energy (Hartree): 0.0064
HOMO-LUMO gap (Hartree): 0.1978
Electronic spatial extent r2 (Bohr^2): 1008.3822
Zero-point vibrational energy (Hartree): 0.103661
Internal energy at 0 K (Hartree): -432.858523
Internal energy at 298.15 K (Hartree): -432.851317
Enthalpy at 298.15 K (Hartree): -432.850373
Free energy at 298.15 K (Hartree): -432.889883
Heat capacity at 298.15 K (cal/mol K): 27.821
Atomization energy at 0 K (kcal/mol): -1447.748604224
Atomization energy at 298.15 K (kcal/mol): -1455.669650331
Atomization enthalpy at 298.15 K (kcal/mol): -1463.373578324
Atomization free energy at 298.15 K (kcal/mol): -1350.67547196