Molecule SMILES: Cc1cc(oc1C)C#N
Rotational constants A, B, C (GHz): 3.5216, 1.11461, 0.85564
Dipole moment mu (Debye): 5.4748
Isotropic polarizability alpha (Bohr^3): 83.22
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): -0.0377
HOMO-LUMO gap (Hartree): 0.1957
Electronic spatial extent r2 (Bohr^2): 1307.3959
Zero-point vibrational energy (Hartree): 0.123721
Internal energy at 0 K (Hartree): -400.8104
Internal energy at 298.15 K (Hartree): -400.801539
Enthalpy at 298.15 K (Hartree): -400.800595
Free energy at 298.15 K (Hartree): -400.844516
Heat capacity at 298.15 K (cal/mol K): 31.267
Atomization energy at 0 K (kcal/mol): -1714.7593313051
Atomization energy at 298.15 K (kcal/mol): -1723.4202105231
Atomization enthalpy at 298.15 K (kcal/mol): -1732.310130526
Atomization free energy at 298.15 K (kcal/mol): -1606.6608659111