Molecule SMILES: Cn1cc(c(c1)O)C#N
Rotational constants A, B, C (GHz): 3.16485, 1.24016, 0.89606
Dipole moment mu (Debye): 5.6659
Isotropic polarizability alpha (Bohr^3): 77.27
HOMO energy (Hartree): -0.2163
LUMO energy (Hartree): -0.0079
HOMO-LUMO gap (Hartree): 0.2084
Electronic spatial extent r2 (Bohr^2): 1228.7749
Zero-point vibrational energy (Hartree): 0.113414
Internal energy at 0 K (Hartree): -416.859005
Internal energy at 298.15 K (Hartree): -416.850452
Enthalpy at 298.15 K (Hartree): -416.849508
Free energy at 298.15 K (Hartree): -416.892777
Heat capacity at 298.15 K (cal/mol K): 30.729
Atomization energy at 0 K (kcal/mol): -1596.6552349061
Atomization energy at 298.15 K (kcal/mol): -1604.620206643
Atomization enthalpy at 298.15 K (kcal/mol): -1612.917130641
Atomization free energy at 298.15 K (kcal/mol): -1494.718280383