Molecule SMILES: COc1c(cc[nH]1)C#N
Rotational constants A, B, C (GHz): 2.30695, 1.57075, 0.94013
Dipole moment mu (Debye): 7.7809
Isotropic polarizability alpha (Bohr^3): 76.27
HOMO energy (Hartree): -0.2084
LUMO energy (Hartree): 0.0127
HOMO-LUMO gap (Hartree): 0.2211
Electronic spatial extent r2 (Bohr^2): 1180.4081
Zero-point vibrational energy (Hartree): 0.113704
Internal energy at 0 K (Hartree): -416.848574
Internal energy at 298.15 K (Hartree): -416.840244
Enthalpy at 298.15 K (Hartree): -416.8393
Free energy at 298.15 K (Hartree): -416.882169
Heat capacity at 298.15 K (cal/mol K): 30.043
Atomization energy at 0 K (kcal/mol): -1590.1096885271
Atomization energy at 298.15 K (kcal/mol): -1598.2145947711
Atomization enthalpy at 298.15 K (kcal/mol): -1606.511518769
Atomization free energy at 298.15 K (kcal/mol): -1488.0616649111