Molecule SMILES: c1cc(c(=O)oc1)C#N
Rotational constants A, B, C (GHz): 3.13558, 1.52202, 1.02465
Dipole moment mu (Debye): 6.909
Isotropic polarizability alpha (Bohr^3): 72.47
HOMO energy (Hartree): -0.2613
LUMO energy (Hartree): -0.0984
HOMO-LUMO gap (Hartree): 0.1629
Electronic spatial extent r2 (Bohr^2): 1044.0534
Zero-point vibrational energy (Hartree): 0.078862
Internal energy at 0 K (Hartree): -435.555494
Internal energy at 298.15 K (Hartree): -435.548522
Enthalpy at 298.15 K (Hartree): -435.547578
Free energy at 298.15 K (Hartree): -435.587255
Heat capacity at 298.15 K (cal/mol K): 25.621
Atomization energy at 0 K (kcal/mol): -1418.8129092161
Atomization energy at 298.15 K (kcal/mol): -1425.10431445
Atomization enthalpy at 298.15 K (kcal/mol): -1431.622250433
Atomization free energy at 298.15 K (kcal/mol): -1335.7225599991