Molecule SMILES: C#CCC#CCCCO
Rotational constants A, B, C (GHz): 5.88996, 0.42653, 0.42355
Dipole moment mu (Debye): 1.6618
Isotropic polarizability alpha (Bohr^3): 86.95
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): 0.0419
HOMO-LUMO gap (Hartree): 0.2896
Electronic spatial extent r2 (Bohr^2): 2542.8965
Zero-point vibrational energy (Hartree): 0.155783
Internal energy at 0 K (Hartree): -385.820934
Internal energy at 298.15 K (Hartree): -385.809919
Enthalpy at 298.15 K (Hartree): -385.808975
Free energy at 298.15 K (Hartree): -385.860074
Heat capacity at 298.15 K (cal/mol K): 37.642
Atomization energy at 0 K (kcal/mol): -1869.6310625411
Atomization energy at 298.15 K (kcal/mol): -1879.6065731141
Atomization enthalpy at 298.15 K (kcal/mol): -1890.275481132
Atomization free energy at 298.15 K (kcal/mol): -1744.936866624