Molecule SMILES: c1c(cnc(n1)CO)N
Rotational constants A, B, C (GHz): 4.78815, 0.99996, 0.88621
Dipole moment mu (Debye): 2.598
Isotropic polarizability alpha (Bohr^3): 77.06
HOMO energy (Hartree): -0.2247
LUMO energy (Hartree): -0.031
HOMO-LUMO gap (Hartree): 0.1937
Electronic spatial extent r2 (Bohr^2): 1291.7954
Zero-point vibrational energy (Hartree): 0.125722
Internal energy at 0 K (Hartree): -434.107777
Internal energy at 298.15 K (Hartree): -434.099312
Enthalpy at 298.15 K (Hartree): -434.098368
Free energy at 298.15 K (Hartree): -434.141909
Heat capacity at 298.15 K (cal/mol K): 30.835
Atomization energy at 0 K (kcal/mol): -1603.815112596
Atomization energy at 298.15 K (kcal/mol): -1612.72323036
Atomization enthalpy at 298.15 K (kcal/mol): -1621.613150363
Atomization free energy at 298.15 K (kcal/mol): -1495.110473508