Molecule SMILES: CC1(C)NC1(C=O)C#N
Rotational constants A, B, C (GHz): 2.10653, 1.57612, 1.08053
Dipole moment mu (Debye): 5.0696
Isotropic polarizability alpha (Bohr^3): 75.16
HOMO energy (Hartree): -0.2697
LUMO energy (Hartree): -0.05
HOMO-LUMO gap (Hartree): 0.2197
Electronic spatial extent r2 (Bohr^2): 1146.9788
Zero-point vibrational energy (Hartree): 0.133126
Internal energy at 0 K (Hartree): -418.009353
Internal energy at 298.15 K (Hartree): -417.999771
Enthalpy at 298.15 K (Hartree): -417.998827
Free energy at 298.15 K (Hartree): -418.043636
Heat capacity at 298.15 K (cal/mol K): 34.344
Atomization energy at 0 K (kcal/mol): -1690.657338124
Atomization energy at 298.15 K (kcal/mol): -1699.7537085881
Atomization enthalpy at 298.15 K (kcal/mol): -1709.236624596
Atomization free energy at 298.15 K (kcal/mol): -1575.670078928