Molecule SMILES: c1(c(n[nH]c(=O)n1)O)N
Rotational constants A, B, C (GHz): 3.24808, 1.48605, 1.01958
Dipole moment mu (Debye): 5.8384
Isotropic polarizability alpha (Bohr^3): 65.12
HOMO energy (Hartree): -0.2288
LUMO energy (Hartree): -0.0516
HOMO-LUMO gap (Hartree): 0.1772
Electronic spatial extent r2 (Bohr^2): 1054.0395
Zero-point vibrational energy (Hartree): 0.090746
Internal energy at 0 K (Hartree): -486.11588
Internal energy at 298.15 K (Hartree): -486.108002
Enthalpy at 298.15 K (Hartree): -486.107058
Free energy at 298.15 K (Hartree): -486.148359
Heat capacity at 298.15 K (cal/mol K): 29.231
Atomization energy at 0 K (kcal/mol): -1323.96241383
Atomization energy at 298.15 K (kcal/mol): -1330.571966127
Atomization enthalpy at 298.15 K (kcal/mol): -1337.682898115
Atomization free energy at 298.15 K (kcal/mol): -1233.712814432