Molecule SMILES: CCCC#CCO
Rotational constants A, B, C (GHz): 10.92451, 0.79146, 0.77844
Dipole moment mu (Debye): 1.2521
Isotropic polarizability alpha (Bohr^3): 70.34
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): 0.0378
HOMO-LUMO gap (Hartree): 0.2785
Electronic spatial extent r2 (Bohr^2): 1483.1518
Zero-point vibrational energy (Hartree): 0.14626
Internal energy at 0 K (Hartree): -309.688189
Internal energy at 298.15 K (Hartree): -309.679054
Enthalpy at 298.15 K (Hartree): -309.67811
Free energy at 298.15 K (Hartree): -309.723696
Heat capacity at 298.15 K (cal/mol K): 30.45
Atomization energy at 0 K (kcal/mol): -1594.0284822321
Atomization energy at 298.15 K (kcal/mol): -1603.4053492191
Atomization enthalpy at 298.15 K (kcal/mol): -1612.889520245
Atomization free energy at 298.15 K (kcal/mol): -1485.3087829281