Molecule SMILES: Cn1cc(c(n1)O)C#N
Rotational constants A, B, C (GHz): 3.13923, 1.27282, 0.91083
Dipole moment mu (Debye): 6.2392
Isotropic polarizability alpha (Bohr^3): 73.21
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): -0.0178
HOMO-LUMO gap (Hartree): 0.2236
Electronic spatial extent r2 (Bohr^2): 1198.474
Zero-point vibrational energy (Hartree): 0.102358
Internal energy at 0 K (Hartree): -432.908812
Internal energy at 298.15 K (Hartree): -432.900684
Enthalpy at 298.15 K (Hartree): -432.89974
Free energy at 298.15 K (Hartree): -432.941948
Heat capacity at 298.15 K (cal/mol K): 29.08
Atomization energy at 0 K (kcal/mol): -1479.305404325
Atomization energy at 298.15 K (kcal/mol): -1486.6478871341
Atomization enthalpy at 298.15 K (kcal/mol): -1494.351815127
Atomization free energy at 298.15 K (kcal/mol): -1383.346728045