Molecule SMILES: CC#CC#CCCO
Rotational constants A, B, C (GHz): 16.21454, 0.51818, 0.50689
Dipole moment mu (Debye): 1.5595
Isotropic polarizability alpha (Bohr^3): 88.79
HOMO energy (Hartree): -0.2276
LUMO energy (Hartree): -0.0013
HOMO-LUMO gap (Hartree): 0.2263
Electronic spatial extent r2 (Bohr^2): 2119.2297
Zero-point vibrational energy (Hartree): 0.128051
Internal energy at 0 K (Hartree): -346.560725
Internal energy at 298.15 K (Hartree): -346.550838
Enthalpy at 298.15 K (Hartree): -346.549893
Free energy at 298.15 K (Hartree): -346.598949
Heat capacity at 298.15 K (cal/mol K): 32.439
Atomization energy at 0 K (kcal/mol): -1610.538244022
Atomization energy at 298.15 K (kcal/mol): -1618.5552990061
Atomization enthalpy at 298.15 K (kcal/mol): -1627.445219009
Atomization free energy at 298.15 K (kcal/mol): -1507.7673300381