Molecule SMILES: C#CC#CC1OC1C#C
Rotational constants A, B, C (GHz): 3.1342, 0.87255, 0.71167
Dipole moment mu (Debye): 1.6874
Isotropic polarizability alpha (Bohr^3): 87.49
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): -0.0367
HOMO-LUMO gap (Hartree): 0.2112
Electronic spatial extent r2 (Bohr^2): 1495.9488
Zero-point vibrational energy (Hartree): 0.085303
Internal energy at 0 K (Hartree): -382.167868
Internal energy at 298.15 K (Hartree): -382.15905
Enthalpy at 298.15 K (Hartree): -382.158106
Free energy at 298.15 K (Hartree): -382.202002
Heat capacity at 298.15 K (cal/mol K): 31.874
Atomization energy at 0 K (kcal/mol): -1460.854129689
Atomization energy at 298.15 K (kcal/mol): -1466.876961071
Atomization enthalpy at 298.15 K (kcal/mol): -1473.987893059
Atomization free energy at 298.15 K (kcal/mol): -1373.1315090341