Molecule SMILES: c1c[nH]c(=O)cc1C#N
Rotational constants A, B, C (GHz): 3.60994, 1.21336, 0.90813
Dipole moment mu (Debye): 5.001
Isotropic polarizability alpha (Bohr^3): 75.89
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): -0.0835
HOMO-LUMO gap (Hartree): 0.1587
Electronic spatial extent r2 (Bohr^2): 1163.0881
Zero-point vibrational energy (Hartree): 0.092058
Internal energy at 0 K (Hartree): -415.692885
Internal energy at 298.15 K (Hartree): -415.68586
Enthalpy at 298.15 K (Hartree): -415.684916
Free energy at 298.15 K (Hartree): -415.724596
Heat capacity at 298.15 K (cal/mol K): 26.425
Atomization energy at 0 K (kcal/mol): -1492.75605974
Atomization energy at 298.15 K (kcal/mol): -1499.9027597411
Atomization enthalpy at 298.15 K (kcal/mol): -1507.013691729
Atomization free energy at 298.15 K (kcal/mol): -1402.8967709401