Molecule SMILES: OC1C(O)C1(C#C)C#C
Rotational constants A, B, C (GHz): 2.14883, 1.45499, 1.18275
Dipole moment mu (Debye): 1.4803
Isotropic polarizability alpha (Bohr^3): 75.42
HOMO energy (Hartree): -0.2313
LUMO energy (Hartree): 0.0185
HOMO-LUMO gap (Hartree): 0.2498
Electronic spatial extent r2 (Bohr^2): 1099.4996
Zero-point vibrational energy (Hartree): 0.108193
Internal energy at 0 K (Hartree): -420.527212
Internal energy at 298.15 K (Hartree): -420.517823
Enthalpy at 298.15 K (Hartree): -420.516879
Free energy at 298.15 K (Hartree): -420.560897
Heat capacity at 298.15 K (cal/mol K): 35.138
Atomization energy at 0 K (kcal/mol): -1549.3272511081
Atomization energy at 298.15 K (kcal/mol): -1556.76825283
Atomization enthalpy at 298.15 K (kcal/mol): -1565.065176828
Atomization free energy at 298.15 K (kcal/mol): -1447.695893468