Molecule SMILES: Cn1ccc(c1O)C#N
Rotational constants A, B, C (GHz): 3.40957, 1.31487, 0.95469
Dipole moment mu (Debye): 5.4959
Isotropic polarizability alpha (Bohr^3): 76.12
HOMO energy (Hartree): -0.211
LUMO energy (Hartree): 0.0096
HOMO-LUMO gap (Hartree): 0.2206
Electronic spatial extent r2 (Bohr^2): 1160.3477
Zero-point vibrational energy (Hartree): 0.113554
Internal energy at 0 K (Hartree): -416.864228
Internal energy at 298.15 K (Hartree): -416.855713
Enthalpy at 298.15 K (Hartree): -416.854769
Free energy at 298.15 K (Hartree): -416.897867
Heat capacity at 298.15 K (cal/mol K): 30.561
Atomization energy at 0 K (kcal/mol): -1599.9327144131
Atomization energy at 298.15 K (kcal/mol): -1607.921531492
Atomization enthalpy at 298.15 K (kcal/mol): -1616.21845549
Atomization free energy at 298.15 K (kcal/mol): -1497.9123011931