Molecule SMILES: CC#CCC(=O)N(C)C
Rotational constants A, B, C (GHz): 4.54736, 0.69146, 0.6093
Dipole moment mu (Debye): 3.1862
Isotropic polarizability alpha (Bohr^3): 87.09
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): 0.0331
HOMO-LUMO gap (Hartree): 0.2674
Electronic spatial extent r2 (Bohr^2): 1867.2698
Zero-point vibrational energy (Hartree): 0.167462
Internal energy at 0 K (Hartree): -403.152049
Internal energy at 298.15 K (Hartree): -403.140493
Enthalpy at 298.15 K (Hartree): -403.139549
Free energy at 298.15 K (Hartree): -403.191456
Heat capacity at 298.15 K (cal/mol K): 38.122
Atomization energy at 0 K (kcal/mol): -1928.461913818
Atomization energy at 298.15 K (kcal/mol): -1938.9858672571
Atomization enthalpy at 298.15 K (kcal/mol): -1950.24777128
Atomization free energy at 298.15 K (kcal/mol): -1796.9416749991