Molecule SMILES: CCC(=O)NCC#C
Rotational constants A, B, C (GHz): 5.32861, 0.9032, 0.8512
Dipole moment mu (Debye): 3.135
Isotropic polarizability alpha (Bohr^3): 72.23
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): 0.0244
HOMO-LUMO gap (Hartree): 0.2718
Electronic spatial extent r2 (Bohr^2): 1376.7504
Zero-point vibrational energy (Hartree): 0.139829
Internal energy at 0 K (Hartree): -363.864647
Internal energy at 298.15 K (Hartree): -363.855116
Enthalpy at 298.15 K (Hartree): -363.854172
Free energy at 298.15 K (Hartree): -363.900667
Heat capacity at 298.15 K (cal/mol K): 32.856
Atomization energy at 0 K (kcal/mol): -1652.305243062
Atomization energy at 298.15 K (kcal/mol): -1661.433616485
Atomization enthalpy at 298.15 K (kcal/mol): -1670.917160002
Atomization free energy at 298.15 K (kcal/mol): -1541.157711437