Molecule SMILES: COc1nc(no1)C#N
Rotational constants A, B, C (GHz): 7.24996, 0.93291, 0.83093
Dipole moment mu (Debye): 6.1737
Isotropic polarizability alpha (Bohr^3): 63.97
HOMO energy (Hartree): -0.2897
LUMO energy (Hartree): -0.0664
HOMO-LUMO gap (Hartree): 0.2232
Electronic spatial extent r2 (Bohr^2): 1273.8053
Zero-point vibrational energy (Hartree): 0.077661
Internal energy at 0 K (Hartree): -468.801506
Internal energy at 298.15 K (Hartree): -468.793808
Enthalpy at 298.15 K (Hartree): -468.792864
Free energy at 298.15 K (Hartree): -468.834319
Heat capacity at 298.15 K (cal/mol K): 26.368
Atomization energy at 0 K (kcal/mol): -1275.636690722
Atomization energy at 298.15 K (kcal/mol): -1281.4712694041
Atomization enthalpy at 298.15 K (kcal/mol): -1287.989205387
Atomization free energy at 298.15 K (kcal/mol): -1192.590267135