Molecule SMILES: C1CN(C1)C(=O)C#N
Rotational constants A, B, C (GHz): 3.96267, 1.57588, 1.15209
Dipole moment mu (Debye): 5.5793
Isotropic polarizability alpha (Bohr^3): 65.02
HOMO energy (Hartree): -0.2672
LUMO energy (Hartree): -0.0481
HOMO-LUMO gap (Hartree): 0.2191
Electronic spatial extent r2 (Bohr^2): 977.539
Zero-point vibrational energy (Hartree): 0.107756
Internal energy at 0 K (Hartree): -378.739423
Internal energy at 298.15 K (Hartree): -378.731674
Enthalpy at 298.15 K (Hartree): -378.73073
Free energy at 298.15 K (Hartree): -378.772577
Heat capacity at 298.15 K (cal/mol K): 26.162
Atomization energy at 0 K (kcal/mol): -1425.464504616
Atomization energy at 298.15 K (kcal/mol): -1433.044813336
Atomization enthalpy at 298.15 K (kcal/mol): -1440.749368838
Atomization free energy at 298.15 K (kcal/mol): -1332.266867936