Molecule SMILES: COc1conc1C#N
Rotational constants A, B, C (GHz): 2.28993, 1.594, 0.9455
Dipole moment mu (Debye): 6.2177
Isotropic polarizability alpha (Bohr^3): 67.44
HOMO energy (Hartree): -0.2613
LUMO energy (Hartree): -0.0611
HOMO-LUMO gap (Hartree): 0.2002
Electronic spatial extent r2 (Bohr^2): 1145.0875
Zero-point vibrational energy (Hartree): 0.089249
Internal energy at 0 K (Hartree): -452.72697
Internal energy at 298.15 K (Hartree): -452.719195
Enthalpy at 298.15 K (Hartree): -452.71825
Free energy at 298.15 K (Hartree): -452.759828
Heat capacity at 298.15 K (cal/mol K): 27.473
Atomization energy at 0 K (kcal/mol): -1377.468851242
Atomization energy at 298.15 K (kcal/mol): -1384.1442919841
Atomization enthalpy at 298.15 K (kcal/mol): -1391.2545964631
Atomization free energy at 298.15 K (kcal/mol): -1288.073291593