Molecule SMILES: O=CC#CC1(CO1)C#C
Rotational constants A, B, C (GHz): 3.11295, 0.83858, 0.69386
Dipole moment mu (Debye): 2.7751
Isotropic polarizability alpha (Bohr^3): 78.56
HOMO energy (Hartree): -0.2753
LUMO energy (Hartree): -0.0754
HOMO-LUMO gap (Hartree): 0.2
Electronic spatial extent r2 (Bohr^2): 1528.9018
Zero-point vibrational energy (Hartree): 0.08498
Internal energy at 0 K (Hartree): -419.330274
Internal energy at 298.15 K (Hartree): -419.321203
Enthalpy at 298.15 K (Hartree): -419.320259
Free energy at 298.15 K (Hartree): -419.365493
Heat capacity at 298.15 K (cal/mol K): 31.042
Atomization energy at 0 K (kcal/mol): -1426.08950358
Atomization energy at 298.15 K (kcal/mol): -1431.9529476761
Atomization enthalpy at 298.15 K (kcal/mol): -1439.0638796641
Atomization free energy at 298.15 K (kcal/mol): -1338.7917065181