Molecule SMILES: c1cnc(c(c1N)N)O
Rotational constants A, B, C (GHz): 2.39313, 1.85013, 1.04728
Dipole moment mu (Debye): 2.0141
Isotropic polarizability alpha (Bohr^3): 76.54
HOMO energy (Hartree): -0.1972
LUMO energy (Hartree): 0.0102
HOMO-LUMO gap (Hartree): 0.2074
Electronic spatial extent r2 (Bohr^2): 1077.6743
Zero-point vibrational energy (Hartree): 0.127705
Internal energy at 0 K (Hartree): -434.140682
Internal energy at 298.15 K (Hartree): -434.132813
Enthalpy at 298.15 K (Hartree): -434.131869
Free energy at 298.15 K (Hartree): -434.172525
Heat capacity at 298.15 K (cal/mol K): 31.237
Atomization energy at 0 K (kcal/mol): -1624.463296241
Atomization energy at 298.15 K (kcal/mol): -1633.745409369
Atomization enthalpy at 298.15 K (kcal/mol): -1642.635329372
Atomization free energy at 298.15 K (kcal/mol): -1514.322289052