Molecule SMILES: CCC#CCCO
Rotational constants A, B, C (GHz): 14.00689, 0.78116, 0.75371
Dipole moment mu (Debye): 1.4285
Isotropic polarizability alpha (Bohr^3): 69.86
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): 0.0575
HOMO-LUMO gap (Hartree): 0.2994
Electronic spatial extent r2 (Bohr^2): 1496.5046
Zero-point vibrational energy (Hartree): 0.146553
Internal energy at 0 K (Hartree): -309.69376
Internal energy at 298.15 K (Hartree): -309.684636
Enthalpy at 298.15 K (Hartree): -309.683692
Free energy at 298.15 K (Hartree): -309.72965
Heat capacity at 298.15 K (cal/mol K): 30.404
Atomization energy at 0 K (kcal/mol): -1597.524334871
Atomization energy at 298.15 K (kcal/mol): -1606.9081044571
Atomization enthalpy at 298.15 K (kcal/mol): -1616.392275483
Atomization free energy at 298.15 K (kcal/mol): -1489.044971514