Molecule SMILES: C1CC(=O)N(C1)CC#N
Rotational constants A, B, C (GHz): 2.79894, 1.22737, 0.96736
Dipole moment mu (Debye): 4.4017
Isotropic polarizability alpha (Bohr^3): 73.48
HOMO energy (Hartree): -0.2595
LUMO energy (Hartree): 0.0068
HOMO-LUMO gap (Hartree): 0.2663
Electronic spatial extent r2 (Bohr^2): 1218.8474
Zero-point vibrational energy (Hartree): 0.137689
Internal energy at 0 K (Hartree): -418.068977
Internal energy at 298.15 K (Hartree): -418.060564
Enthalpy at 298.15 K (Hartree): -418.059619
Free energy at 298.15 K (Hartree): -418.102966
Heat capacity at 298.15 K (cal/mol K): 30.052
Atomization energy at 0 K (kcal/mol): -1728.0719347401
Atomization energy at 298.15 K (kcal/mol): -1737.901863225
Atomization enthalpy at 298.15 K (kcal/mol): -1747.384151724
Atomization free energy at 298.15 K (kcal/mol): -1612.900187898