Molecule SMILES: CCCC(=O)NCC#C
Rotational constants A, B, C (GHz): 4.08023, 0.6256, 0.5846
Dipole moment mu (Debye): 3.0572
Isotropic polarizability alpha (Bohr^3): 83.83
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): 0.0247
HOMO-LUMO gap (Hartree): 0.2711
Electronic spatial extent r2 (Bohr^2): 1954.8066
Zero-point vibrational energy (Hartree): 0.16827
Internal energy at 0 K (Hartree): -403.153129
Internal energy at 298.15 K (Hartree): -403.142294
Enthalpy at 298.15 K (Hartree): -403.141349
Free energy at 298.15 K (Hartree): -403.191274
Heat capacity at 298.15 K (cal/mol K): 37.68
Atomization energy at 0 K (kcal/mol): -1929.139623538
Atomization energy at 298.15 K (kcal/mol): -1940.116010966
Atomization enthalpy at 298.15 K (kcal/mol): -1951.37728748
Atomization free energy at 298.15 K (kcal/mol): -1796.8274683611