Molecule SMILES: COCCC#CCCO
Rotational constants A, B, C (GHz): 7.29258, 0.38546, 0.38004
Dipole moment mu (Debye): 1.3766
Isotropic polarizability alpha (Bohr^3): 86.1
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): 0.0588
HOMO-LUMO gap (Hartree): 0.3052
Electronic spatial extent r2 (Bohr^2): 2845.683
Zero-point vibrational energy (Hartree): 0.179566
Internal energy at 0 K (Hartree): -424.184184
Internal energy at 298.15 K (Hartree): -424.172645
Enthalpy at 298.15 K (Hartree): -424.171701
Free energy at 298.15 K (Hartree): -424.224544
Heat capacity at 298.15 K (cal/mol K): 38.361
Atomization energy at 0 K (kcal/mol): -1960.5552341141
Atomization energy at 298.15 K (kcal/mol): -1971.9784079501
Atomization enthalpy at 298.15 K (kcal/mol): -1983.833307978
Atomization free energy at 298.15 K (kcal/mol): -1822.999613733