Molecule SMILES: CC#CCN(C)C(=O)C
Rotational constants A, B, C (GHz): 3.26479, 0.75808, 0.69694
Dipole moment mu (Debye): 3.611
Isotropic polarizability alpha (Bohr^3): 86.18
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): 0.031
HOMO-LUMO gap (Hartree): 0.2672
Electronic spatial extent r2 (Bohr^2): 1721.9784
Zero-point vibrational energy (Hartree): 0.167746
Internal energy at 0 K (Hartree): -403.15618
Internal energy at 298.15 K (Hartree): -403.144848
Enthalpy at 298.15 K (Hartree): -403.143904
Free energy at 298.15 K (Hartree): -403.19516
Heat capacity at 298.15 K (cal/mol K): 37.954
Atomization energy at 0 K (kcal/mol): -1931.054153497
Atomization energy at 298.15 K (kcal/mol): -1941.7186689521
Atomization enthalpy at 298.15 K (kcal/mol): -1952.980572975
Atomization free energy at 298.15 K (kcal/mol): -1799.265968335