Molecule SMILES: Cc1cnc(nc1O)C
Rotational constants A, B, C (GHz): 3.15563, 1.39134, 0.97723
Dipole moment mu (Debye): 1.3077
Isotropic polarizability alpha (Bohr^3): 79.09
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): -0.0217
HOMO-LUMO gap (Hartree): 0.2248
Electronic spatial extent r2 (Bohr^2): 1192.2054
Zero-point vibrational energy (Hartree): 0.136547
Internal energy at 0 K (Hartree): -418.096299
Internal energy at 298.15 K (Hartree): -418.087683
Enthalpy at 298.15 K (Hartree): -418.086739
Free energy at 298.15 K (Hartree): -418.130283
Heat capacity at 298.15 K (cal/mol K): 31.283
Atomization energy at 0 K (kcal/mol): -1745.216735638
Atomization energy at 298.15 K (kcal/mol): -1754.9192797961
Atomization enthalpy at 298.15 K (kcal/mol): -1764.402195804
Atomization free energy at 298.15 K (kcal/mol): -1630.0418512511