Molecule SMILES: c1c(nc(cn1)N)CO
Rotational constants A, B, C (GHz): 3.65568, 1.15667, 0.88407
Dipole moment mu (Debye): 2.8333
Isotropic polarizability alpha (Bohr^3): 76.57
HOMO energy (Hartree): -0.2179
LUMO energy (Hartree): -0.0314
HOMO-LUMO gap (Hartree): 0.1865
Electronic spatial extent r2 (Bohr^2): 1252.3927
Zero-point vibrational energy (Hartree): 0.125849
Internal energy at 0 K (Hartree): -434.114526
Internal energy at 298.15 K (Hartree): -434.106203
Enthalpy at 298.15 K (Hartree): -434.105259
Free energy at 298.15 K (Hartree): -434.14784
Heat capacity at 298.15 K (cal/mol K): 30.84
Atomization energy at 0 K (kcal/mol): -1608.050170837
Atomization energy at 298.15 K (kcal/mol): -1617.047394879
Atomization enthalpy at 298.15 K (kcal/mol): -1625.937314882
Atomization free energy at 298.15 K (kcal/mol): -1498.832229387