Molecule SMILES: CC(C)C1(COC1)C#C
Rotational constants A, B, C (GHz): 1.93502, 1.46148, 1.19165
Dipole moment mu (Debye): 1.5426
Isotropic polarizability alpha (Bohr^3): 83.65
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): 0.0411
HOMO-LUMO gap (Hartree): 0.2922
Electronic spatial extent r2 (Bohr^2): 1201.5843
Zero-point vibrational energy (Hartree): 0.180141
Internal energy at 0 K (Hartree): -387.03963
Internal energy at 298.15 K (Hartree): -387.029688
Enthalpy at 298.15 K (Hartree): -387.028744
Free energy at 298.15 K (Hartree): -387.07418
Heat capacity at 298.15 K (cal/mol K): 37.102
Atomization energy at 0 K (kcal/mol): -2006.522150891
Atomization energy at 298.15 K (kcal/mol): -2018.9480841091
Atomization enthalpy at 298.15 K (kcal/mol): -2030.802984137
Atomization free energy at 298.15 K (kcal/mol): -1865.5767268921