Molecule SMILES: COc1cc([nH]n1)C#N
Rotational constants A, B, C (GHz): 7.14516, 0.88004, 0.78743
Dipole moment mu (Debye): 3.2645
Isotropic polarizability alpha (Bohr^3): 73.7
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): -0.044
HOMO-LUMO gap (Hartree): 0.1987
Electronic spatial extent r2 (Bohr^2): 1357.7615
Zero-point vibrational energy (Hartree): 0.102386
Internal energy at 0 K (Hartree): -432.893439
Internal energy at 298.15 K (Hartree): -432.885382
Enthalpy at 298.15 K (Hartree): -432.884437
Free energy at 298.15 K (Hartree): -432.926378
Heat capacity at 298.15 K (cal/mol K): 28.667
Atomization energy at 0 K (kcal/mol): -1469.658708468
Atomization energy at 298.15 K (kcal/mol): -1477.045744416
Atomization enthalpy at 298.15 K (kcal/mol): -1484.7490449
Atomization free energy at 298.15 K (kcal/mol): -1373.5764129151