Molecule SMILES: CC#CC1OCC1(C)C
Rotational constants A, B, C (GHz): 2.8744, 0.9475, 0.849
Dipole moment mu (Debye): 1.9153
Isotropic polarizability alpha (Bohr^3): 88.33
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): 0.0289
HOMO-LUMO gap (Hartree): 0.268
Electronic spatial extent r2 (Bohr^2): 1501.6857
Zero-point vibrational energy (Hartree): 0.1795
Internal energy at 0 K (Hartree): -387.055393
Internal energy at 298.15 K (Hartree): -387.044791
Enthalpy at 298.15 K (Hartree): -387.043847
Free energy at 298.15 K (Hartree): -387.092495
Heat capacity at 298.15 K (cal/mol K): 37.428
Atomization energy at 0 K (kcal/mol): -2016.413575258
Atomization energy at 298.15 K (kcal/mol): -2028.425352536
Atomization enthalpy at 298.15 K (kcal/mol): -2040.280252564
Atomization free energy at 298.15 K (kcal/mol): -1877.069554227