Molecule SMILES: c1c([nH]c(n1)O)N
Rotational constants A, B, C (GHz): 7.22586, 2.12285, 1.65302
Dipole moment mu (Debye): 1.9578
Isotropic polarizability alpha (Bohr^3): 51.7
HOMO energy (Hartree): -0.1914
LUMO energy (Hartree): 0.055
HOMO-LUMO gap (Hartree): 0.2464
Electronic spatial extent r2 (Bohr^2): 696.1402
Zero-point vibrational energy (Hartree): 0.092363
Internal energy at 0 K (Hartree): -356.72869
Internal energy at 298.15 K (Hartree): -356.722257
Enthalpy at 298.15 K (Hartree): -356.721312
Free energy at 298.15 K (Hartree): -356.758866
Heat capacity at 298.15 K (cal/mol K): 23.632
Atomization energy at 0 K (kcal/mol): -1173.973330123
Atomization energy at 298.15 K (kcal/mol): -1180.601080181
Atomization enthalpy at 298.15 K (kcal/mol): -1187.119643673
Atomization free energy at 298.15 K (kcal/mol): -1094.411464013