Molecule SMILES: CN(C)C(=O)C#CC#C
Rotational constants A, B, C (GHz): 4.22182, 0.75233, 0.64372
Dipole moment mu (Debye): 3.6553
Isotropic polarizability alpha (Bohr^3): 93.81
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): -0.0559
HOMO-LUMO gap (Hartree): 0.192
Electronic spatial extent r2 (Bohr^2): 1675.2022
Zero-point vibrational energy (Hartree): 0.121276
Internal energy at 0 K (Hartree): -400.71811
Internal energy at 298.15 K (Hartree): -400.707979
Enthalpy at 298.15 K (Hartree): -400.707034
Free energy at 298.15 K (Hartree): -400.753731
Heat capacity at 298.15 K (cal/mol K): 34.967
Atomization energy at 0 K (kcal/mol): -1656.846525695
Atomization energy at 298.15 K (kcal/mol): -1664.7104684831
Atomization enthalpy at 298.15 K (kcal/mol): -1673.599760977
Atomization free energy at 298.15 K (kcal/mol): -1549.692461346