Molecule SMILES: c1c[nH]c(c1C=O)C#N
Rotational constants A, B, C (GHz): 2.25527, 1.596, 0.9346
Dipole moment mu (Debye): 5.313
Isotropic polarizability alpha (Bohr^3): 76.53
HOMO energy (Hartree): -0.2543
LUMO energy (Hartree): -0.0709
HOMO-LUMO gap (Hartree): 0.1833
Electronic spatial extent r2 (Bohr^2): 1137.319
Zero-point vibrational energy (Hartree): 0.091026
Internal energy at 0 K (Hartree): -415.675211
Internal energy at 298.15 K (Hartree): -415.66773
Enthalpy at 298.15 K (Hartree): -415.666786
Free energy at 298.15 K (Hartree): -415.707589
Heat capacity at 298.15 K (cal/mol K): 27.08
Atomization energy at 0 K (kcal/mol): -1481.665465674
Atomization energy at 298.15 K (kcal/mol): -1488.526021571
Atomization enthalpy at 298.15 K (kcal/mol): -1495.636953559
Atomization free energy at 298.15 K (kcal/mol): -1392.224725377