Molecule SMILES: CN(CC#C)C(=O)N
Rotational constants A, B, C (GHz): 3.93021, 1.31748, 1.08856
Dipole moment mu (Debye): 3.6922
Isotropic polarizability alpha (Bohr^3): 67.94
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): 0.0392
HOMO-LUMO gap (Hartree): 0.2787
Electronic spatial extent r2 (Bohr^2): 1081.4549
Zero-point vibrational energy (Hartree): 0.129134
Internal energy at 0 K (Hartree): -379.918275
Internal energy at 298.15 K (Hartree): -379.909174
Enthalpy at 298.15 K (Hartree): -379.90823
Free energy at 298.15 K (Hartree): -379.952382
Heat capacity at 298.15 K (cal/mol K): 32.292
Atomization energy at 0 K (kcal/mol): -1537.35312437
Atomization energy at 298.15 K (kcal/mol): -1545.8621464101
Atomization enthalpy at 298.15 K (kcal/mol): -1554.752693922
Atomization free energy at 298.15 K (kcal/mol): -1431.382541995