Molecule SMILES: C#CC1OCC11CC1
Rotational constants A, B, C (GHz): 3.13196, 1.90424, 1.37604
Dipole moment mu (Debye): 1.9337
Isotropic polarizability alpha (Bohr^3): 70.61
HOMO energy (Hartree): -0.2522
LUMO energy (Hartree): 0.0177
HOMO-LUMO gap (Hartree): 0.2699
Electronic spatial extent r2 (Bohr^2): 916.3969
Zero-point vibrational energy (Hartree): 0.129114
Internal energy at 0 K (Hartree): -346.526687
Internal energy at 298.15 K (Hartree): -346.51905
Enthalpy at 298.15 K (Hartree): -346.518106
Free energy at 298.15 K (Hartree): -346.558825
Heat capacity at 298.15 K (cal/mol K): 28.616
Atomization energy at 0 K (kcal/mol): -1589.17909268
Atomization energy at 298.15 K (kcal/mol): -1598.608042914
Atomization enthalpy at 298.15 K (kcal/mol): -1607.498590426
Atomization free energy at 298.15 K (kcal/mol): -1482.589158922