Molecule SMILES: c1c(ncnc1N)CO
Rotational constants A, B, C (GHz): 3.03291, 1.27314, 0.90211
Dipole moment mu (Debye): 2.7723
Isotropic polarizability alpha (Bohr^3): 75.16
HOMO energy (Hartree): -0.2305
LUMO energy (Hartree): -0.0103
HOMO-LUMO gap (Hartree): 0.2202
Electronic spatial extent r2 (Bohr^2): 1227.7734
Zero-point vibrational energy (Hartree): 0.126272
Internal energy at 0 K (Hartree): -434.12786
Internal energy at 298.15 K (Hartree): -434.119561
Enthalpy at 298.15 K (Hartree): -434.118616
Free energy at 298.15 K (Hartree): -434.160987
Heat capacity at 298.15 K (cal/mol K): 30.744
Atomization energy at 0 K (kcal/mol): -1616.417375843
Atomization energy at 298.15 K (kcal/mol): -1625.429660101
Atomization enthalpy at 298.15 K (kcal/mol): -1634.318952595
Atomization free energy at 298.15 K (kcal/mol): -1507.08209021