Molecule SMILES: O=CC1OC1(C#C)C#C
Rotational constants A, B, C (GHz): 2.35543, 1.27566, 0.97943
Dipole moment mu (Debye): 2.2837
Isotropic polarizability alpha (Bohr^3): 73.58
HOMO energy (Hartree): -0.264
LUMO energy (Hartree): -0.0577
HOMO-LUMO gap (Hartree): 0.2064
Electronic spatial extent r2 (Bohr^2): 1185.8945
Zero-point vibrational energy (Hartree): 0.083861
Internal energy at 0 K (Hartree): -419.327817
Internal energy at 298.15 K (Hartree): -419.318897
Enthalpy at 298.15 K (Hartree): -419.317952
Free energy at 298.15 K (Hartree): -419.361725
Heat capacity at 298.15 K (cal/mol K): 31.99
Atomization energy at 0 K (kcal/mol): -1424.547713967
Atomization energy at 298.15 K (kcal/mol): -1430.505911922
Atomization enthalpy at 298.15 K (kcal/mol): -1437.616216401
Atomization free energy at 298.15 K (kcal/mol): -1336.427252606