Molecule SMILES: c1cc(cc(c1)O)C#N
Rotational constants A, B, C (GHz): 3.41854, 1.20742, 0.89227
Dipole moment mu (Debye): 3.6732
Isotropic polarizability alpha (Bohr^3): 79.53
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): -0.0515
HOMO-LUMO gap (Hartree): 0.1941
Electronic spatial extent r2 (Bohr^2): 1197.87
Zero-point vibrational energy (Hartree): 0.103272
Internal energy at 0 K (Hartree): -399.636129
Internal energy at 298.15 K (Hartree): -399.628911
Enthalpy at 298.15 K (Hartree): -399.627966
Free energy at 298.15 K (Hartree): -399.667819
Heat capacity at 298.15 K (cal/mol K): 27.788
Atomization energy at 0 K (kcal/mol): -1605.74533028
Atomization energy at 298.15 K (kcal/mol): -1613.6601012971
Atomization enthalpy at 298.15 K (kcal/mol): -1621.363401781
Atomization free energy at 298.15 K (kcal/mol): -1509.4954898241