Molecule SMILES: CCN(C)C(=O)CC#C
Rotational constants A, B, C (GHz): 3.41402, 0.89844, 0.76643
Dipole moment mu (Debye): 3.7894
Isotropic polarizability alpha (Bohr^3): 82.89
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): 0.0282
HOMO-LUMO gap (Hartree): 0.2661
Electronic spatial extent r2 (Bohr^2): 1531.1195
Zero-point vibrational energy (Hartree): 0.167634
Internal energy at 0 K (Hartree): -403.142046
Internal energy at 298.15 K (Hartree): -403.131105
Enthalpy at 298.15 K (Hartree): -403.13016
Free energy at 298.15 K (Hartree): -403.179754
Heat capacity at 298.15 K (cal/mol K): 37.942
Atomization energy at 0 K (kcal/mol): -1922.184941291
Atomization energy at 298.15 K (kcal/mol): -1933.094812765
Atomization enthalpy at 298.15 K (kcal/mol): -1944.356089279
Atomization free energy at 298.15 K (kcal/mol): -1789.598564681