Molecule SMILES: Cn1cc(cc1O)C#N
Rotational constants A, B, C (GHz): 4.07827, 1.06708, 0.8503
Dipole moment mu (Debye): 6.3157
Isotropic polarizability alpha (Bohr^3): 76.66
HOMO energy (Hartree): -0.2102
LUMO energy (Hartree): -0.0009
HOMO-LUMO gap (Hartree): 0.2092
Electronic spatial extent r2 (Bohr^2): 1272.7616
Zero-point vibrational energy (Hartree): 0.113118
Internal energy at 0 K (Hartree): -416.86089
Internal energy at 298.15 K (Hartree): -416.852161
Enthalpy at 298.15 K (Hartree): -416.851217
Free energy at 298.15 K (Hartree): -416.89571
Heat capacity at 298.15 K (cal/mol K): 30.931
Atomization energy at 0 K (kcal/mol): -1597.838089371
Atomization energy at 298.15 K (kcal/mol): -1605.6926195241
Atomization enthalpy at 298.15 K (kcal/mol): -1613.989543522
Atomization free energy at 298.15 K (kcal/mol): -1496.55876428