Molecule SMILES: CN(C)C(=O)C(N)C#C
Rotational constants A, B, C (GHz): 2.23893, 1.29801, 0.97428
Dipole moment mu (Debye): 3.3713
Isotropic polarizability alpha (Bohr^3): 79.53
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): 0.0172
HOMO-LUMO gap (Hartree): 0.2576
Electronic spatial extent r2 (Bohr^2): 1283.1309
Zero-point vibrational energy (Hartree): 0.156844
Internal energy at 0 K (Hartree): -419.186112
Internal energy at 298.15 K (Hartree): -419.175188
Enthalpy at 298.15 K (Hartree): -419.174244
Free energy at 298.15 K (Hartree): -419.222564
Heat capacity at 298.15 K (cal/mol K): 37.962
Atomization energy at 0 K (kcal/mol): -1801.232581541
Atomization energy at 298.15 K (kcal/mol): -1811.263940415
Atomization enthalpy at 298.15 K (kcal/mol): -1821.932848433
Atomization free energy at 298.15 K (kcal/mol): -1674.235427594