Molecule SMILES: c1cnc(nc1N)CO
Rotational constants A, B, C (GHz): 3.78429, 1.17174, 0.89995
Dipole moment mu (Debye): 5.4582
Isotropic polarizability alpha (Bohr^3): 75.52
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): -0.0272
HOMO-LUMO gap (Hartree): 0.2167
Electronic spatial extent r2 (Bohr^2): 1232.2707
Zero-point vibrational energy (Hartree): 0.126399
Internal energy at 0 K (Hartree): -434.132867
Internal energy at 298.15 K (Hartree): -434.124784
Enthalpy at 298.15 K (Hartree): -434.12384
Free energy at 298.15 K (Hartree): -434.165686
Heat capacity at 298.15 K (cal/mol K): 30.422
Atomization energy at 0 K (kcal/mol): -1619.559313406
Atomization energy at 298.15 K (kcal/mol): -1628.707139608
Atomization enthalpy at 298.15 K (kcal/mol): -1637.597059611
Atomization free energy at 298.15 K (kcal/mol): -1510.030755001