Molecule SMILES: Cc1cnc(cc1N)O
Rotational constants A, B, C (GHz): 3.14074, 1.34842, 0.94959
Dipole moment mu (Debye): 2.9167
Isotropic polarizability alpha (Bohr^3): 80.16
HOMO energy (Hartree): -0.2153
LUMO energy (Hartree): 0.0035
HOMO-LUMO gap (Hartree): 0.2188
Electronic spatial extent r2 (Bohr^2): 1196.4508
Zero-point vibrational energy (Hartree): 0.13811
Internal energy at 0 K (Hartree): -418.091499
Internal energy at 298.15 K (Hartree): -418.083386
Enthalpy at 298.15 K (Hartree): -418.082442
Free energy at 298.15 K (Hartree): -418.123634
Heat capacity at 298.15 K (cal/mol K): 31.972
Atomization energy at 0 K (kcal/mol): -1742.204692438
Atomization energy at 298.15 K (kcal/mol): -1752.2228736231
Atomization enthalpy at 298.15 K (kcal/mol): -1761.705789631
Atomization free energy at 298.15 K (kcal/mol): -1625.86954391