Molecule SMILES: Cn1ccc(c1C#N)O
Rotational constants A, B, C (GHz): 2.03874, 1.95275, 1.00371
Dipole moment mu (Debye): 3.9122
Isotropic polarizability alpha (Bohr^3): 77.17
HOMO energy (Hartree): -0.2175
LUMO energy (Hartree): -0.0167
HOMO-LUMO gap (Hartree): 0.2008
Electronic spatial extent r2 (Bohr^2): 1109.8938
Zero-point vibrational energy (Hartree): 0.113544
Internal energy at 0 K (Hartree): -416.859536
Internal energy at 298.15 K (Hartree): -416.851019
Enthalpy at 298.15 K (Hartree): -416.850075
Free energy at 298.15 K (Hartree): -416.893605
Heat capacity at 298.15 K (cal/mol K): 30.423
Atomization energy at 0 K (kcal/mol): -1596.988442185
Atomization energy at 298.15 K (kcal/mol): -1604.9760042461
Atomization enthalpy at 298.15 K (kcal/mol): -1613.272928244
Atomization free energy at 298.15 K (kcal/mol): -1495.237857835