Molecule SMILES: O=C(C#C)C#CC1CO1
Rotational constants A, B, C (GHz): 3.71658, 0.72509, 0.63202
Dipole moment mu (Debye): 2.7736
Isotropic polarizability alpha (Bohr^3): 80.61
HOMO energy (Hartree): -0.276
LUMO energy (Hartree): -0.0876
HOMO-LUMO gap (Hartree): 0.1884
Electronic spatial extent r2 (Bohr^2): 1665.1735
Zero-point vibrational energy (Hartree): 0.086088
Internal energy at 0 K (Hartree): -419.336627
Internal energy at 298.15 K (Hartree): -419.327757
Enthalpy at 298.15 K (Hartree): -419.326812
Free energy at 298.15 K (Hartree): -419.37215
Heat capacity at 298.15 K (cal/mol K): 30.194
Atomization energy at 0 K (kcal/mol): -1430.0760682571
Atomization energy at 298.15 K (kcal/mol): -1436.0656416621
Atomization enthalpy at 298.15 K (kcal/mol): -1443.175946141
Atomization free energy at 298.15 K (kcal/mol): -1342.969033931