Molecule SMILES: OC12C3OC(C13)C2C#C
Rotational constants A, B, C (GHz): 2.65237, 1.71901, 1.29358
Dipole moment mu (Debye): 0.8546
Isotropic polarizability alpha (Bohr^3): 70.01
HOMO energy (Hartree): -0.2247
LUMO energy (Hartree): 0.0342
HOMO-LUMO gap (Hartree): 0.2589
Electronic spatial extent r2 (Bohr^2): 973.1338
Zero-point vibrational energy (Hartree): 0.110877
Internal energy at 0 K (Hartree): -420.508526
Internal energy at 298.15 K (Hartree): -420.501022
Enthalpy at 298.15 K (Hartree): -420.500078
Free energy at 298.15 K (Hartree): -420.540285
Heat capacity at 298.15 K (cal/mol K): 29.664
Atomization energy at 0 K (kcal/mol): -1537.6016179341
Atomization energy at 298.15 K (kcal/mol): -1546.225474121
Atomization enthalpy at 298.15 K (kcal/mol): -1554.522398119
Atomization free energy at 298.15 K (kcal/mol): -1434.76167796