Molecule SMILES: c1c(cnc(n1)N)CO
Rotational constants A, B, C (GHz): 4.80474, 0.9928, 0.87806
Dipole moment mu (Debye): 0.961
Isotropic polarizability alpha (Bohr^3): 76.93
HOMO energy (Hartree): -0.2243
LUMO energy (Hartree): -0.0264
HOMO-LUMO gap (Hartree): 0.1979
Electronic spatial extent r2 (Bohr^2): 1294.1724
Zero-point vibrational energy (Hartree): 0.126359
Internal energy at 0 K (Hartree): -434.124307
Internal energy at 298.15 K (Hartree): -434.115955
Enthalpy at 298.15 K (Hartree): -434.11501
Free energy at 298.15 K (Hartree): -434.159111
Heat capacity at 298.15 K (cal/mol K): 30.532
Atomization energy at 0 K (kcal/mol): -1614.187836366
Atomization energy at 298.15 K (kcal/mol): -1623.166862647
Atomization enthalpy at 298.15 K (kcal/mol): -1632.056155141
Atomization free energy at 298.15 K (kcal/mol): -1505.904883326