Molecule SMILES: C1CN(C1)CC(=O)C#N
Rotational constants A, B, C (GHz): 2.98434, 1.02275, 0.89296
Dipole moment mu (Debye): 4.5221
Isotropic polarizability alpha (Bohr^3): 74.9
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): -0.0846
HOMO-LUMO gap (Hartree): 0.1566
Electronic spatial extent r2 (Bohr^2): 1330.1413
Zero-point vibrational energy (Hartree): 0.13503
Internal energy at 0 K (Hartree): -417.994269
Internal energy at 298.15 K (Hartree): -417.985296
Enthalpy at 298.15 K (Hartree): -417.984352
Free energy at 298.15 K (Hartree): -418.029757
Heat capacity at 298.15 K (cal/mol K): 31.118
Atomization energy at 0 K (kcal/mol): -1681.191992368
Atomization energy at 298.15 K (kcal/mol): -1690.6705158131
Atomization enthalpy at 298.15 K (kcal/mol): -1700.153431821
Atomization free energy at 298.15 K (kcal/mol): -1566.9608815171