Molecule SMILES: CC(O)C#CCCCO
Rotational constants A, B, C (GHz): 5.227, 0.4372, 0.42341
Dipole moment mu (Debye): 3.0861
Isotropic polarizability alpha (Bohr^3): 85.68
HOMO energy (Hartree): -0.2489
LUMO energy (Hartree): 0.0415
HOMO-LUMO gap (Hartree): 0.2904
Electronic spatial extent r2 (Bohr^2): 2581.4631
Zero-point vibrational energy (Hartree): 0.179362
Internal energy at 0 K (Hartree): -424.193198
Internal energy at 298.15 K (Hartree): -424.181656
Enthalpy at 298.15 K (Hartree): -424.180711
Free energy at 298.15 K (Hartree): -424.232217
Heat capacity at 298.15 K (cal/mol K): 39.58
Atomization energy at 0 K (kcal/mol): -1966.2116002401
Atomization energy at 298.15 K (kcal/mol): -1977.632891549
Atomization enthalpy at 298.15 K (kcal/mol): -1989.487164068
Atomization free energy at 298.15 K (kcal/mol): -1827.8144902901