Molecule SMILES: OC12CC3(C#C)C1OC23
Rotational constants A, B, C (GHz): 3.9855, 1.33123, 1.12806
Dipole moment mu (Debye): 2.7191
Isotropic polarizability alpha (Bohr^3): 72.94
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): 0.0295
HOMO-LUMO gap (Hartree): 0.2648
Electronic spatial extent r2 (Bohr^2): 1048.1699
Zero-point vibrational energy (Hartree): 0.110054
Internal energy at 0 K (Hartree): -420.491807
Internal energy at 298.15 K (Hartree): -420.484107
Enthalpy at 298.15 K (Hartree): -420.483162
Free energy at 298.15 K (Hartree): -420.523655
Heat capacity at 298.15 K (cal/mol K): 30.286
Atomization energy at 0 K (kcal/mol): -1527.1102949631
Atomization energy at 298.15 K (kcal/mol): -1535.611159386
Atomization enthalpy at 298.15 K (kcal/mol): -1543.907455875
Atomization free energy at 298.15 K (kcal/mol): -1424.32620329