Molecule SMILES: CC1COC1(C)C#C
Rotational constants A, B, C (GHz): 2.92856, 1.64921, 1.54293
Dipole moment mu (Debye): 1.9303
Isotropic polarizability alpha (Bohr^3): 73.71
HOMO energy (Hartree): -0.2489
LUMO energy (Hartree): 0.0278
HOMO-LUMO gap (Hartree): 0.2767
Electronic spatial extent r2 (Bohr^2): 957.2722
Zero-point vibrational energy (Hartree): 0.151143
Internal energy at 0 K (Hartree): -347.756837
Internal energy at 298.15 K (Hartree): -347.748035
Enthalpy at 298.15 K (Hartree): -347.747091
Free energy at 298.15 K (Hartree): -347.790028
Heat capacity at 298.15 K (cal/mol K): 32.596
Atomization energy at 0 K (kcal/mol): -1733.2576691161
Atomization energy at 298.15 K (kcal/mol): -1743.7326768531
Atomization enthalpy at 298.15 K (kcal/mol): -1753.809216375
Atomization free energy at 298.15 K (kcal/mol): -1613.957540563