Molecule SMILES: Cn1cc(nc1N)O
Rotational constants A, B, C (GHz): 3.95379, 1.76332, 1.23283
Dipole moment mu (Debye): 3.1072
Isotropic polarizability alpha (Bohr^3): 64.26
HOMO energy (Hartree): -0.1781
LUMO energy (Hartree): 0.0466
HOMO-LUMO gap (Hartree): 0.2247
Electronic spatial extent r2 (Bohr^2): 936.5494
Zero-point vibrational energy (Hartree): 0.120322
Internal energy at 0 K (Hartree): -396.018567
Internal energy at 298.15 K (Hartree): -396.010675
Enthalpy at 298.15 K (Hartree): -396.009731
Free energy at 298.15 K (Hartree): -396.050447
Heat capacity at 298.15 K (cal/mol K): 29.102
Atomization energy at 0 K (kcal/mol): -1451.683085654
Atomization energy at 298.15 K (kcal/mol): -1460.061585822
Atomization enthalpy at 298.15 K (kcal/mol): -1468.359137329
Atomization free energy at 298.15 K (kcal/mol): -1350.692414703