Molecule SMILES: C1CN(C1)C(=O)CC#N
Rotational constants A, B, C (GHz): 2.41568, 1.33758, 0.93374
Dipole moment mu (Debye): 3.7694
Isotropic polarizability alpha (Bohr^3): 74.34
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): 0.0049
HOMO-LUMO gap (Hartree): 0.258
Electronic spatial extent r2 (Bohr^2): 1236.4293
Zero-point vibrational energy (Hartree): 0.13613
Internal energy at 0 K (Hartree): -418.036178
Internal energy at 298.15 K (Hartree): -418.027154
Enthalpy at 298.15 K (Hartree): -418.02621
Free energy at 298.15 K (Hartree): -418.071401
Heat capacity at 298.15 K (cal/mol K): 31.018
Atomization energy at 0 K (kcal/mol): -1707.490267049
Atomization energy at 298.15 K (kcal/mol): -1716.936787535
Atomization enthalpy at 298.15 K (kcal/mol): -1726.419703543
Atomization free energy at 298.15 K (kcal/mol): -1593.092866313