Molecule SMILES: c1(c(n[nH]n1)O)C(=O)N
Rotational constants A, B, C (GHz): 2.9097, 1.60295, 1.03356
Dipole moment mu (Debye): 4.3221
Isotropic polarizability alpha (Bohr^3): 62.0
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): -0.0412
HOMO-LUMO gap (Hartree): 0.2036
Electronic spatial extent r2 (Bohr^2): 1040.3375
Zero-point vibrational energy (Hartree): 0.091792
Internal energy at 0 K (Hartree): -486.111779
Internal energy at 298.15 K (Hartree): -486.10422
Enthalpy at 298.15 K (Hartree): -486.103276
Free energy at 298.15 K (Hartree): -486.143952
Heat capacity at 298.15 K (cal/mol K): 27.875
Atomization energy at 0 K (kcal/mol): -1321.388999421
Atomization energy at 298.15 K (kcal/mol): -1328.198727089
Atomization enthalpy at 298.15 K (kcal/mol): -1335.309659077
Atomization free energy at 298.15 K (kcal/mol): -1230.947382269