Molecule SMILES: O=C(C#C)C1OC1C#C
Rotational constants A, B, C (GHz): 2.89905, 1.1351, 1.01556
Dipole moment mu (Debye): 3.7029
Isotropic polarizability alpha (Bohr^3): 73.17
HOMO energy (Hartree): -0.2693
LUMO energy (Hartree): -0.0748
HOMO-LUMO gap (Hartree): 0.1945
Electronic spatial extent r2 (Bohr^2): 1180.4743
Zero-point vibrational energy (Hartree): 0.084897
Internal energy at 0 K (Hartree): -419.331589
Internal energy at 298.15 K (Hartree): -419.322804
Enthalpy at 298.15 K (Hartree): -419.32186
Free energy at 298.15 K (Hartree): -419.365909
Heat capacity at 298.15 K (cal/mol K): 31.114
Atomization energy at 0 K (kcal/mol): -1426.9146779151
Atomization energy at 298.15 K (kcal/mol): -1432.957589585
Atomization enthalpy at 298.15 K (kcal/mol): -1440.068521573
Atomization free energy at 298.15 K (kcal/mol): -1339.0527502621