Molecule SMILES: c1c(nnc(n1)N)CO
Rotational constants A, B, C (GHz): 5.05176, 1.03999, 0.87077
Dipole moment mu (Debye): 1.2322
Isotropic polarizability alpha (Bohr^3): 72.66
HOMO energy (Hartree): -0.2229
LUMO energy (Hartree): -0.0559
HOMO-LUMO gap (Hartree): 0.167
Electronic spatial extent r2 (Bohr^2): 1259.8317
Zero-point vibrational energy (Hartree): 0.113543
Internal energy at 0 K (Hartree): -450.139447
Internal energy at 298.15 K (Hartree): -450.13114
Enthalpy at 298.15 K (Hartree): -450.130196
Free energy at 298.15 K (Hartree): -450.173267
Heat capacity at 298.15 K (cal/mol K): 30.154
Atomization energy at 0 K (kcal/mol): -1475.084151282
Atomization energy at 298.15 K (kcal/mol): -1483.202235215
Atomization enthalpy at 298.15 K (kcal/mol): -1491.499159213
Atomization free energy at 298.15 K (kcal/mol): -1372.561103353