Molecule SMILES: C1C=CC=C(CO1)C#N
Rotational constants A, B, C (GHz): 3.58134, 1.19138, 0.92504
Dipole moment mu (Debye): 5.1665
Isotropic polarizability alpha (Bohr^3): 85.05
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): -0.0748
HOMO-LUMO gap (Hartree): 0.1671
Electronic spatial extent r2 (Bohr^2): 1207.8857
Zero-point vibrational energy (Hartree): 0.125929
Internal energy at 0 K (Hartree): -400.765548
Internal energy at 298.15 K (Hartree): -400.757783
Enthalpy at 298.15 K (Hartree): -400.756838
Free energy at 298.15 K (Hartree): -400.798232
Heat capacity at 298.15 K (cal/mol K): 28.892
Atomization energy at 0 K (kcal/mol): -1686.6142976371
Atomization energy at 298.15 K (kcal/mol): -1695.9629267191
Atomization enthalpy at 298.15 K (kcal/mol): -1704.852219213
Atomization free energy at 298.15 K (kcal/mol): -1577.617239355