Molecule SMILES: c1cc(oc(=O)c1)C#N
Rotational constants A, B, C (GHz): 3.43366, 1.31285, 0.94972
Dipole moment mu (Debye): 5.2241
Isotropic polarizability alpha (Bohr^3): 73.85
HOMO energy (Hartree): -0.2634
LUMO energy (Hartree): -0.1018
HOMO-LUMO gap (Hartree): 0.1617
Electronic spatial extent r2 (Bohr^2): 1112.8864
Zero-point vibrational energy (Hartree): 0.078595
Internal energy at 0 K (Hartree): -435.552018
Internal energy at 298.15 K (Hartree): -435.545019
Enthalpy at 298.15 K (Hartree): -435.544075
Free energy at 298.15 K (Hartree): -435.583825
Heat capacity at 298.15 K (cal/mol K): 25.727
Atomization energy at 0 K (kcal/mol): -1416.631687932
Atomization energy at 298.15 K (kcal/mol): -1422.906150423
Atomization enthalpy at 298.15 K (kcal/mol): -1429.424086406
Atomization free energy at 298.15 K (kcal/mol): -1333.570204129