Molecule SMILES: O=CC1(OC1C#C)C#C
Rotational constants A, B, C (GHz): 2.91308, 1.27088, 1.02833
Dipole moment mu (Debye): 3.1002
Isotropic polarizability alpha (Bohr^3): 74.22
HOMO energy (Hartree): -0.2615
LUMO energy (Hartree): -0.0566
HOMO-LUMO gap (Hartree): 0.2049
Electronic spatial extent r2 (Bohr^2): 1132.0061
Zero-point vibrational energy (Hartree): 0.083882
Internal energy at 0 K (Hartree): -419.327555
Internal energy at 298.15 K (Hartree): -419.318607
Enthalpy at 298.15 K (Hartree): -419.317663
Free energy at 298.15 K (Hartree): -419.361375
Heat capacity at 298.15 K (cal/mol K): 31.901
Atomization energy at 0 K (kcal/mol): -1424.3833066091
Atomization energy at 298.15 K (kcal/mol): -1430.323934312
Atomization enthalpy at 298.15 K (kcal/mol): -1437.4348663
Atomization free energy at 298.15 K (kcal/mol): -1336.207624456