Molecule SMILES: C#CCC1(CCO1)C#C
Rotational constants A, B, C (GHz): 2.34153, 1.38693, 1.06685
Dipole moment mu (Debye): 2.1092
Isotropic polarizability alpha (Bohr^3): 79.6
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): 0.0215
HOMO-LUMO gap (Hartree): 0.2731
Electronic spatial extent r2 (Bohr^2): 1179.1039
Zero-point vibrational energy (Hartree): 0.132558
Internal energy at 0 K (Hartree): -384.596731
Internal energy at 298.15 K (Hartree): -384.587422
Enthalpy at 298.15 K (Hartree): -384.586478
Free energy at 298.15 K (Hartree): -384.631292
Heat capacity at 298.15 K (cal/mol K): 34.137
Atomization energy at 0 K (kcal/mol): -1729.284282128
Atomization energy at 298.15 K (kcal/mol): -1738.5532175671
Atomization enthalpy at 298.15 K (kcal/mol): -1748.036133575
Atomization free energy at 298.15 K (kcal/mol): -1615.087684272