Molecule SMILES: C1OCC=CC#CCO1
Rotational constants A, B, C (GHz): 2.44303, 1.78706, 1.14574
Dipole moment mu (Debye): 1.3339
Isotropic polarizability alpha (Bohr^3): 77.7
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): -0.0374
HOMO-LUMO gap (Hartree): 0.1977
Electronic spatial extent r2 (Bohr^2): 1046.3016
Zero-point vibrational energy (Hartree): 0.137393
Internal energy at 0 K (Hartree): -421.766203
Internal energy at 298.15 K (Hartree): -421.758398
Enthalpy at 298.15 K (Hartree): -421.757454
Free energy at 298.15 K (Hartree): -421.798256
Heat capacity at 298.15 K (cal/mol K): 29.94
Atomization energy at 0 K (kcal/mol): -1698.9536346131
Atomization energy at 298.15 K (kcal/mol): -1709.165716079
Atomization enthalpy at 298.15 K (kcal/mol): -1718.648632087
Atomization free energy at 298.15 K (kcal/mol): -1582.927220513