Molecule SMILES: CC#CCCC(=O)NC
Rotational constants A, B, C (GHz): 6.58617, 0.5091, 0.48124
Dipole moment mu (Debye): 3.5076
Isotropic polarizability alpha (Bohr^3): 86.86
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): 0.0319
HOMO-LUMO gap (Hartree): 0.2687
Electronic spatial extent r2 (Bohr^2): 2291.4469
Zero-point vibrational energy (Hartree): 0.168239
Internal energy at 0 K (Hartree): -403.165712
Internal energy at 298.15 K (Hartree): -403.154169
Enthalpy at 298.15 K (Hartree): -403.153224
Free energy at 298.15 K (Hartree): -403.206014
Heat capacity at 298.15 K (cal/mol K): 37.913
Atomization energy at 0 K (kcal/mol): -1937.035569285
Atomization energy at 298.15 K (kcal/mol): -1947.567680341
Atomization enthalpy at 298.15 K (kcal/mol): -1958.828956855
Atomization free energy at 298.15 K (kcal/mol): -1806.076951021