Molecule SMILES: C#CC1OCC11CCC1
Rotational constants A, B, C (GHz): 2.59653, 1.38483, 1.07463
Dipole moment mu (Debye): 2.0304
Isotropic polarizability alpha (Bohr^3): 81.06
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): 0.0194
HOMO-LUMO gap (Hartree): 0.2703
Electronic spatial extent r2 (Bohr^2): 1175.2192
Zero-point vibrational energy (Hartree): 0.158173
Internal energy at 0 K (Hartree): -385.820448
Internal energy at 298.15 K (Hartree): -385.811798
Enthalpy at 298.15 K (Hartree): -385.810853
Free energy at 298.15 K (Hartree): -385.854412
Heat capacity at 298.15 K (cal/mol K): 32.522
Atomization energy at 0 K (kcal/mol): -1869.326093167
Atomization energy at 298.15 K (kcal/mol): -1880.785662525
Atomization enthalpy at 298.15 K (kcal/mol): -1891.453943034
Atomization free energy at 298.15 K (kcal/mol): -1741.383910666