Molecule SMILES: CCC(=O)N(C)CC#C
Rotational constants A, B, C (GHz): 3.53016, 0.86284, 0.76775
Dipole moment mu (Debye): 3.2342
Isotropic polarizability alpha (Bohr^3): 83.41
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): 0.0266
HOMO-LUMO gap (Hartree): 0.2688
Electronic spatial extent r2 (Bohr^2): 1549.6053
Zero-point vibrational energy (Hartree): 0.16785
Internal energy at 0 K (Hartree): -403.144728
Internal energy at 298.15 K (Hartree): -403.133893
Enthalpy at 298.15 K (Hartree): -403.132949
Free energy at 298.15 K (Hartree): -403.181662
Heat capacity at 298.15 K (cal/mol K): 37.824
Atomization energy at 0 K (kcal/mol): -1923.867920429
Atomization energy at 298.15 K (kcal/mol): -1934.844307857
Atomization enthalpy at 298.15 K (kcal/mol): -1946.10621188
Atomization free energy at 298.15 K (kcal/mol): -1790.7958518531