Molecule SMILES: C#CC(C#C)C1COC1
Rotational constants A, B, C (GHz): 2.23186, 1.34106, 0.88244
Dipole moment mu (Debye): 1.3444
Isotropic polarizability alpha (Bohr^3): 79.27
HOMO energy (Hartree): -0.2503
LUMO energy (Hartree): 0.0249
HOMO-LUMO gap (Hartree): 0.2752
Electronic spatial extent r2 (Bohr^2): 1278.941
Zero-point vibrational energy (Hartree): 0.13335
Internal energy at 0 K (Hartree): -384.587928
Internal energy at 298.15 K (Hartree): -384.57868
Enthalpy at 298.15 K (Hartree): -384.577736
Free energy at 298.15 K (Hartree): -384.62272
Heat capacity at 298.15 K (cal/mol K): 33.388
Atomization energy at 0 K (kcal/mol): -1723.760320401
Atomization energy at 298.15 K (kcal/mol): -1733.0675338891
Atomization enthalpy at 298.15 K (kcal/mol): -1742.550449897
Atomization free energy at 298.15 K (kcal/mol): -1609.7086771241