Molecule SMILES: CCC(O)CCCC#C
Rotational constants A, B, C (GHz): 5.68391, 0.51677, 0.49281
Dipole moment mu (Debye): 1.8432
Isotropic polarizability alpha (Bohr^3): 89.18
HOMO energy (Hartree): -0.2564
LUMO energy (Hartree): 0.0573
HOMO-LUMO gap (Hartree): 0.3137
Electronic spatial extent r2 (Bohr^2): 2258.5276
Zero-point vibrational energy (Hartree): 0.202384
Internal energy at 0 K (Hartree): -388.266711
Internal energy at 298.15 K (Hartree): -388.255294
Enthalpy at 298.15 K (Hartree): -388.25435
Free energy at 298.15 K (Hartree): -388.304141
Heat capacity at 298.15 K (cal/mol K): 40.916
Atomization energy at 0 K (kcal/mol): -2148.674902206
Atomization energy at 298.15 K (kcal/mol): -2161.952365137
Atomization enthalpy at 298.15 K (kcal/mol): -2174.993257175
Atomization free energy at 298.15 K (kcal/mol): -1996.165742355