Molecule SMILES: c1c(n[nH]c1O)N
Rotational constants A, B, C (GHz): 7.70286, 2.05262, 1.62457
Dipole moment mu (Debye): 2.5045
Isotropic polarizability alpha (Bohr^3): 52
HOMO energy (Hartree): -0.1959
LUMO energy (Hartree): 0.0546
HOMO-LUMO gap (Hartree): 0.2505
Electronic spatial extent r2 (Bohr^2): 702.6858
Zero-point vibrational energy (Hartree): 0.092045
Internal energy at 0 K (Hartree): -356.709466
Internal energy at 298.15 K (Hartree): -356.702945
Enthalpy at 298.15 K (Hartree): -356.702001
Free energy at 298.15 K (Hartree): -356.739359
Heat capacity at 298.15 K (cal/mol K): 24.269
Atomization energy at 0 K (kcal/mol): -1161.910097107
Atomization energy at 298.15 K (kcal/mol): -1168.482626373
Atomization enthalpy at 298.15 K (kcal/mol): -1175.001817374
Atomization free energy at 298.15 K (kcal/mol): -1082.17064595