Molecule SMILES: CC1N(C)C(C#N)C1=O
Rotational constants A, B, C (GHz): 2.09294, 1.44967, 1.01365
Dipole moment mu (Debye): 5.3314
Isotropic polarizability alpha (Bohr^3): 75.33
HOMO energy (Hartree): -0.2566
LUMO energy (Hartree): -0.0481
HOMO-LUMO gap (Hartree): 0.2086
Electronic spatial extent r2 (Bohr^2): 1208.7069
Zero-point vibrational energy (Hartree): 0.133586
Internal energy at 0 K (Hartree): -418.011046
Internal energy at 298.15 K (Hartree): -418.001708
Enthalpy at 298.15 K (Hartree): -418.000763
Free energy at 298.15 K (Hartree): -418.045492
Heat capacity at 298.15 K (cal/mol K): 33.029
Atomization energy at 0 K (kcal/mol): -1691.7197108611
Atomization energy at 298.15 K (kcal/mol): -1700.9691935211
Atomization enthalpy at 298.15 K (kcal/mol): -1710.45148202
Atomization free energy at 298.15 K (kcal/mol): -1576.8347356321