Molecule SMILES: c1c[nH]cc1C(=O)C#N
Rotational constants A, B, C (GHz): 3.58132, 1.23145, 0.91636
Dipole moment mu (Debye): 6.6911
Isotropic polarizability alpha (Bohr^3): 73.42
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): -0.0762
HOMO-LUMO gap (Hartree): 0.1733
Electronic spatial extent r2 (Bohr^2): 1158.7854
Zero-point vibrational energy (Hartree): 0.091089
Internal energy at 0 K (Hartree): -415.671437
Internal energy at 298.15 K (Hartree): -415.663977
Enthalpy at 298.15 K (Hartree): -415.663033
Free energy at 298.15 K (Hartree): -415.703954
Heat capacity at 298.15 K (cal/mol K): 27.06
Atomization energy at 0 K (kcal/mol): -1479.2972467081
Atomization energy at 298.15 K (kcal/mol): -1486.1709802941
Atomization enthalpy at 298.15 K (kcal/mol): -1493.281912282
Atomization free energy at 298.15 K (kcal/mol): -1389.943730162