Molecule SMILES: OC1C2C3OC3(C#C)C12
Rotational constants A, B, C (GHz): 2.58049, 1.73375, 1.23155
Dipole moment mu (Debye): 0.7031
Isotropic polarizability alpha (Bohr^3): 71.5
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): 0.0048
HOMO-LUMO gap (Hartree): 0.2568
Electronic spatial extent r2 (Bohr^2): 992.392
Zero-point vibrational energy (Hartree): 0.110398
Internal energy at 0 K (Hartree): -420.519389
Internal energy at 298.15 K (Hartree): -420.51143
Enthalpy at 298.15 K (Hartree): -420.510486
Free energy at 298.15 K (Hartree): -420.55194
Heat capacity at 298.15 K (cal/mol K): 30.353
Atomization energy at 0 K (kcal/mol): -1544.418248201
Atomization energy at 298.15 K (kcal/mol): -1552.756587793
Atomization enthalpy at 298.15 K (kcal/mol): -1561.053511791
Atomization free energy at 298.15 K (kcal/mol): -1442.075295355