Molecule SMILES: Cc1cncc(c1O)C
Rotational constants A, B, C (GHz): 2.31517, 1.78271, 1.01991
Dipole moment mu (Debye): 3.0169
Isotropic polarizability alpha (Bohr^3): 82.36
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): -0.0014
HOMO-LUMO gap (Hartree): 0.2374
Electronic spatial extent r2 (Bohr^2): 1155.2947
Zero-point vibrational energy (Hartree): 0.148379
Internal energy at 0 K (Hartree): -402.026368
Internal energy at 298.15 K (Hartree): -402.017744
Enthalpy at 298.15 K (Hartree): -402.0168
Free energy at 298.15 K (Hartree): -402.059305
Heat capacity at 298.15 K (cal/mol K): 32.451
Atomization energy at 0 K (kcal/mol): -1849.938575103
Atomization energy at 298.15 K (kcal/mol): -1860.5252794421
Atomization enthalpy at 298.15 K (kcal/mol): -1870.601191455
Atomization free energy at 298.15 K (kcal/mol): -1727.729314826