Molecule SMILES: CC(COC1CC1)C#C
Rotational constants A, B, C (GHz): 4.23522, 0.71591, 0.66974
Dipole moment mu (Debye): 0.9174
Isotropic polarizability alpha (Bohr^3): 85.86
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): 0.0559
HOMO-LUMO gap (Hartree): 0.3054
Electronic spatial extent r2 (Bohr^2): 1733.1901
Zero-point vibrational energy (Hartree): 0.179568
Internal energy at 0 K (Hartree): -387.034241
Internal energy at 298.15 K (Hartree): -387.024
Enthalpy at 298.15 K (Hartree): -387.023056
Free energy at 298.15 K (Hartree): -387.070352
Heat capacity at 298.15 K (cal/mol K): 37.355
Atomization energy at 0 K (kcal/mol): -2003.1405048901
Atomization energy at 298.15 K (kcal/mol): -2015.378812917
Atomization enthalpy at 298.15 K (kcal/mol): -2027.233712945
Atomization free energy at 298.15 K (kcal/mol): -1863.17462244