Molecule SMILES: C#CCOCC#CC#C
Rotational constants A, B, C (GHz): 6.54728, 0.49695, 0.46458
Dipole moment mu (Debye): 1.5109
Isotropic polarizability alpha (Bohr^3): 91.79
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): -0.0289
HOMO-LUMO gap (Hartree): 0.2192
Electronic spatial extent r2 (Bohr^2): 2206.7496
Zero-point vibrational energy (Hartree): 0.107968
Internal energy at 0 K (Hartree): -383.375904
Internal energy at 298.15 K (Hartree): -383.365973
Enthalpy at 298.15 K (Hartree): -383.365029
Free energy at 298.15 K (Hartree): -383.41186
Heat capacity at 298.15 K (cal/mol K): 34.421
Atomization energy at 0 K (kcal/mol): -1591.055972099
Atomization energy at 298.15 K (kcal/mol): -1598.157491452
Atomization enthalpy at 298.15 K (kcal/mol): -1606.45441545
Atomization free energy at 298.15 K (kcal/mol): -1491.10571107