Molecule SMILES: Cc1cnc(n1C)O
Rotational constants A, B, C (GHz): 3.45181, 2.06769, 1.31439
Dipole moment mu (Debye): 2.5525
Isotropic polarizability alpha (Bohr^3): 67.1
HOMO energy (Hartree): -0.1925
LUMO energy (Hartree): 0.0531
HOMO-LUMO gap (Hartree): 0.2456
Electronic spatial extent r2 (Bohr^2): 908.799
Zero-point vibrational energy (Hartree): 0.131175
Internal energy at 0 K (Hartree): -379.971533
Internal energy at 298.15 K (Hartree): -379.963403
Enthalpy at 298.15 K (Hartree): -379.962459
Free energy at 298.15 K (Hartree): -380.004027
Heat capacity at 298.15 K (cal/mol K): 29.167
Atomization energy at 0 K (kcal/mol): -1570.7729986921
Atomization energy at 298.15 K (kcal/mol): -1579.8913319711
Atomization enthalpy at 298.15 K (kcal/mol): -1588.781879483
Atomization free energy at 298.15 K (kcal/mol): -1463.7902443