Molecule SMILES: COc1cnc(o1)CN
Rotational constants A, B, C (GHz): 4.66539, 0.93124, 0.80092
Dipole moment mu (Debye): 2.4884
Isotropic polarizability alpha (Bohr^3): 72.02
HOMO energy (Hartree): -0.2174
LUMO energy (Hartree): 0.0135
HOMO-LUMO gap (Hartree): 0.2308
Electronic spatial extent r2 (Bohr^2): 1413.9382
Zero-point vibrational energy (Hartree): 0.136341
Internal energy at 0 K (Hartree): -455.157477
Internal energy at 298.15 K (Hartree): -455.148304
Enthalpy at 298.15 K (Hartree): -455.14736
Free energy at 298.15 K (Hartree): -455.192843
Heat capacity at 298.15 K (cal/mol K): 31.678
Atomization energy at 0 K (kcal/mol): -1646.930628477
Atomization energy at 298.15 K (kcal/mol): -1656.283022613
Atomization enthalpy at 298.15 K (kcal/mol): -1665.765938621
Atomization free energy at 298.15 K (kcal/mol): -1532.366937856