Molecule SMILES: C#CCNC(=O)N1CC1
Rotational constants A, B, C (GHz): 4.53293, 0.79577, 0.74952
Dipole moment mu (Debye): 2.956
Isotropic polarizability alpha (Bohr^3): 77
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): 0.0266
HOMO-LUMO gap (Hartree): 0.2736
Electronic spatial extent r2 (Bohr^2): 1527.4982
Zero-point vibrational energy (Hartree): 0.134664
Internal energy at 0 K (Hartree): -417.974574
Internal energy at 298.15 K (Hartree): -417.965155
Enthalpy at 298.15 K (Hartree): -417.964211
Free energy at 298.15 K (Hartree): -418.010592
Heat capacity at 298.15 K (cal/mol K): 33.206
Atomization energy at 0 K (kcal/mol): -1668.8332026131
Atomization energy at 298.15 K (kcal/mol): -1678.031857044
Atomization enthalpy at 298.15 K (kcal/mol): -1687.514773052
Atomization free energy at 298.15 K (kcal/mol): -1554.934671532