Molecule SMILES: NC(=O)C1CC(C1)C#N
Rotational constants A, B, C (GHz): 5.18135, 0.83939, 0.81642
Dipole moment mu (Debye): 6.3356
Isotropic polarizability alpha (Bohr^3): 74.06
HOMO energy (Hartree): -0.261
LUMO energy (Hartree): 0.0066
HOMO-LUMO gap (Hartree): 0.2676
Electronic spatial extent r2 (Bohr^2): 1391.4976
Zero-point vibrational energy (Hartree): 0.136583
Internal energy at 0 K (Hartree): -418.050247
Internal energy at 298.15 K (Hartree): -418.041177
Enthalpy at 298.15 K (Hartree): -418.040233
Free energy at 298.15 K (Hartree): -418.085565
Heat capacity at 298.15 K (cal/mol K): 32.265
Atomization energy at 0 K (kcal/mol): -1716.3186911701
Atomization energy at 298.15 K (kcal/mol): -1725.736346242
Atomization enthalpy at 298.15 K (kcal/mol): -1735.21926225
Atomization free energy at 298.15 K (kcal/mol): -1601.980903789