Molecule SMILES: OCC1(CC1C#C)C#C
Rotational constants A, B, C (GHz): 2.46152, 1.19569, 0.9616
Dipole moment mu (Debye): 1.29
Isotropic polarizability alpha (Bohr^3): 83.33
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): 0.0169
HOMO-LUMO gap (Hartree): 0.262
Electronic spatial extent r2 (Bohr^2): 1257.4277
Zero-point vibrational energy (Hartree): 0.13266
Internal energy at 0 K (Hartree): -384.603021
Internal energy at 298.15 K (Hartree): -384.593408
Enthalpy at 298.15 K (Hartree): -384.592464
Free energy at 298.15 K (Hartree): -384.63738
Heat capacity at 298.15 K (cal/mol K): 35.795
Atomization energy at 0 K (kcal/mol): -1733.2313137381
Atomization energy at 298.15 K (kcal/mol): -1742.3094864411
Atomization enthalpy at 298.15 K (kcal/mol): -1751.792402449
Atomization free energy at 298.15 K (kcal/mol): -1618.9079590641