Molecule SMILES: CC1(OCC11CC1)C#C
Rotational constants A, B, C (GHz): 2.20935, 1.52622, 1.33705
Dipole moment mu (Debye): 1.8219
Isotropic polarizability alpha (Bohr^3): 81.23
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): 0.0262
HOMO-LUMO gap (Hartree): 0.2761
Electronic spatial extent r2 (Bohr^2): 1093.5588
Zero-point vibrational energy (Hartree): 0.15651
Internal energy at 0 K (Hartree): -385.822656
Internal energy at 298.15 K (Hartree): -385.813529
Enthalpy at 298.15 K (Hartree): -385.812585
Free energy at 298.15 K (Hartree): -385.856256
Heat capacity at 298.15 K (cal/mol K): 34.83
Atomization energy at 0 K (kcal/mol): -1870.711633039
Atomization energy at 298.15 K (kcal/mol): -1881.871880604
Atomization enthalpy at 298.15 K (kcal/mol): -1892.540788622
Atomization free energy at 298.15 K (kcal/mol): -1742.541037262