Molecule SMILES: CN(CC#C)CC(=O)N
Rotational constants A, B, C (GHz): 4.11979, 0.76181, 0.74297
Dipole moment mu (Debye): 3.3275
Isotropic polarizability alpha (Bohr^3): 78.8
HOMO energy (Hartree): -0.2305
LUMO energy (Hartree): 0.0223
HOMO-LUMO gap (Hartree): 0.2528
Electronic spatial extent r2 (Bohr^2): 1560.004
Zero-point vibrational energy (Hartree): 0.156851
Internal energy at 0 K (Hartree): -419.189
Internal energy at 298.15 K (Hartree): -419.178662
Enthalpy at 298.15 K (Hartree): -419.177717
Free energy at 298.15 K (Hartree): -419.224815
Heat capacity at 298.15 K (cal/mol K): 37.302
Atomization energy at 0 K (kcal/mol): -1803.0448275331
Atomization energy at 298.15 K (kcal/mol): -1813.443906681
Atomization enthalpy at 298.15 K (kcal/mol): -1824.11218719
Atomization free energy at 298.15 K (kcal/mol): -1675.647950353