Molecule SMILES: c1cc(ccc1C#N)O
Rotational constants A, B, C (GHz): 5.63746, 0.99129, 0.84305
Dipole moment mu (Debye): 5.2455
Isotropic polarizability alpha (Bohr^3): 80.63
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): -0.039
HOMO-LUMO gap (Hartree): 0.2033
Electronic spatial extent r2 (Bohr^2): 1255.8543
Zero-point vibrational energy (Hartree): 0.103381
Internal energy at 0 K (Hartree): -399.637855
Internal energy at 298.15 K (Hartree): -399.630656
Enthalpy at 298.15 K (Hartree): -399.629711
Free energy at 298.15 K (Hartree): -399.669517
Heat capacity at 298.15 K (cal/mol K): 27.685
Atomization energy at 0 K (kcal/mol): -1606.8284108141
Atomization energy at 298.15 K (kcal/mol): -1614.7551045021
Atomization enthalpy at 298.15 K (kcal/mol): -1622.458404986
Atomization free energy at 298.15 K (kcal/mol): -1510.561000106