Molecule SMILES: COC(C#C)C#CCO
Rotational constants A, B, C (GHz): 2.31575, 0.81926, 0.63323
Dipole moment mu (Debye): 1.3238
Isotropic polarizability alpha (Bohr^3): 80.21
HOMO energy (Hartree): -0.2635
LUMO energy (Hartree): 0.0083
HOMO-LUMO gap (Hartree): 0.2717
Electronic spatial extent r2 (Bohr^2): 1728.8228
Zero-point vibrational energy (Hartree): 0.131674
Internal energy at 0 K (Hartree): -421.727256
Internal energy at 298.15 K (Hartree): -421.716582
Enthalpy at 298.15 K (Hartree): -421.715638
Free energy at 298.15 K (Hartree): -421.764619
Heat capacity at 298.15 K (cal/mol K): 36.386
Atomization energy at 0 K (kcal/mol): -1674.5140415901
Atomization energy at 298.15 K (kcal/mol): -1682.9257997351
Atomization enthalpy at 298.15 K (kcal/mol): -1692.408715743
Atomization free energy at 298.15 K (kcal/mol): -1561.81970028