Molecule SMILES: COc1c([nH]cn1)C#N
Rotational constants A, B, C (GHz): 2.47832, 1.51596, 0.94622
Dipole moment mu (Debye): 4.4902
Isotropic polarizability alpha (Bohr^3): 73.92
HOMO energy (Hartree): -0.2245
LUMO energy (Hartree): -0.0255
HOMO-LUMO gap (Hartree): 0.1989
Electronic spatial extent r2 (Bohr^2): 1159.6699
Zero-point vibrational energy (Hartree): 0.102772
Internal energy at 0 K (Hartree): -432.91403
Internal energy at 298.15 K (Hartree): -432.906021
Enthalpy at 298.15 K (Hartree): -432.905077
Free energy at 298.15 K (Hartree): -432.94713
Heat capacity at 298.15 K (cal/mol K): 28.384
Atomization energy at 0 K (kcal/mol): -1482.5797462871
Atomization energy at 298.15 K (kcal/mol): -1489.9969026671
Atomization enthalpy at 298.15 K (kcal/mol): -1497.70083066
Atomization free energy at 298.15 K (kcal/mol): -1386.5984796831