Molecule SMILES: c1c(n[nH]c1N)CO
Rotational constants A, B, C (GHz): 5.24679, 1.30428, 1.07902
Dipole moment mu (Debye): 2.0221
Isotropic polarizability alpha (Bohr^3): 64.51
HOMO energy (Hartree): -0.2042
LUMO energy (Hartree): 0.0361
HOMO-LUMO gap (Hartree): 0.2403
Electronic spatial extent r2 (Bohr^2): 1053.7847
Zero-point vibrational energy (Hartree): 0.120439
Internal energy at 0 K (Hartree): -395.988293
Internal energy at 298.15 K (Hartree): -395.980264
Enthalpy at 298.15 K (Hartree): -395.97932
Free energy at 298.15 K (Hartree): -396.02103
Heat capacity at 298.15 K (cal/mol K): 28.893
Atomization energy at 0 K (kcal/mol): -1432.685878188
Atomization energy at 298.15 K (kcal/mol): -1440.978409623
Atomization enthalpy at 298.15 K (kcal/mol): -1449.27596113
Atomization free energy at 298.15 K (kcal/mol): -1332.23298245