Molecule SMILES: c1c(c(n[nH]1)O)N
Rotational constants A, B, C (GHz): 3.91224, 3.37521, 1.81788
Dipole moment mu (Debye): 1.8048
Isotropic polarizability alpha (Bohr^3): 51.93
HOMO energy (Hartree): -0.1892
LUMO energy (Hartree): 0.0336
HOMO-LUMO gap (Hartree): 0.2228
Electronic spatial extent r2 (Bohr^2): 640.5656
Zero-point vibrational energy (Hartree): 0.092031
Internal energy at 0 K (Hartree): -356.705084
Internal energy at 298.15 K (Hartree): -356.698384
Enthalpy at 298.15 K (Hartree): -356.69744
Free energy at 298.15 K (Hartree): -356.735442
Heat capacity at 298.15 K (cal/mol K): 24.253
Atomization energy at 0 K (kcal/mol): -1159.160352669
Atomization energy at 298.15 K (kcal/mol): -1165.620557824
Atomization enthalpy at 298.15 K (kcal/mol): -1172.139748825
Atomization free energy at 298.15 K (kcal/mol): -1079.712693197