Molecule SMILES: CC#CCCC(=O)N
Rotational constants A, B, C (GHz): 7.5427, 0.69398, 0.64382
Dipole moment mu (Debye): 3.5929
Isotropic polarizability alpha (Bohr^3): 73.96
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): 0.0304
HOMO-LUMO gap (Hartree): 0.2689
Electronic spatial extent r2 (Bohr^2): 1697.1047
Zero-point vibrational energy (Hartree): 0.13957
Internal energy at 0 K (Hartree): -363.881897
Internal energy at 298.15 K (Hartree): -363.871614
Enthalpy at 298.15 K (Hartree): -363.870669
Free energy at 298.15 K (Hartree): -363.920745
Heat capacity at 298.15 K (cal/mol K): 33.583
Atomization energy at 0 K (kcal/mol): -1663.129773312
Atomization energy at 298.15 K (kcal/mol): -1671.7862599671
Atomization enthalpy at 298.15 K (kcal/mol): -1681.269175975
Atomization free energy at 298.15 K (kcal/mol): -1553.7568371391