Molecule SMILES: CCCC(O)C#C
Rotational constants A, B, C (GHz): 5.60552, 1.28111, 1.10217
Dipole moment mu (Debye): 1.2753
Isotropic polarizability alpha (Bohr^3): 66.67
HOMO energy (Hartree): -0.2642
LUMO energy (Hartree): 0.0337
HOMO-LUMO gap (Hartree): 0.2979
Electronic spatial extent r2 (Bohr^2): 1077.1921
Zero-point vibrational energy (Hartree): 0.145756
Internal energy at 0 K (Hartree): -309.685872
Internal energy at 298.15 K (Hartree): -309.677142
Enthalpy at 298.15 K (Hartree): -309.676198
Free energy at 298.15 K (Hartree): -309.718959
Heat capacity at 298.15 K (cal/mol K): 31.07
Atomization energy at 0 K (kcal/mol): -1592.5745438791
Atomization energy at 298.15 K (kcal/mol): -1602.2055520111
Atomization enthalpy at 298.15 K (kcal/mol): -1611.689723037
Atomization free energy at 298.15 K (kcal/mol): -1482.336272795