Molecule SMILES: NC1=CC(=O)CC1C#N
Rotational constants A, B, C (GHz): 2.90111, 1.28431, 0.94375
Dipole moment mu (Debye): 4.0833
Isotropic polarizability alpha (Bohr^3): 75.43
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): -0.0342
HOMO-LUMO gap (Hartree): 0.2052
Electronic spatial extent r2 (Bohr^2): 1173.6137
Zero-point vibrational energy (Hartree): 0.113844
Internal energy at 0 K (Hartree): -416.868634
Internal energy at 298.15 K (Hartree): -416.860533
Enthalpy at 298.15 K (Hartree): -416.859589
Free energy at 298.15 K (Hartree): -416.901656
Heat capacity at 298.15 K (cal/mol K): 30.228
Atomization energy at 0 K (kcal/mol): -1602.697519067
Atomization energy at 298.15 K (kcal/mol): -1610.946124872
Atomization enthalpy at 298.15 K (kcal/mol): -1619.24304887
Atomization free energy at 298.15 K (kcal/mol): -1500.289932794