Molecule SMILES: CC1OC(C)(C#C)C1C
Rotational constants A, B, C (GHz): 2.02989, 1.42973, 1.30561
Dipole moment mu (Debye): 1.7063
Isotropic polarizability alpha (Bohr^3): 84.09
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): 0.0323
HOMO-LUMO gap (Hartree): 0.281
Electronic spatial extent r2 (Bohr^2): 1175.6119
Zero-point vibrational energy (Hartree): 0.178956
Internal energy at 0 K (Hartree): -387.053288
Internal energy at 298.15 K (Hartree): -387.04309
Enthalpy at 298.15 K (Hartree): -387.042146
Free energy at 298.15 K (Hartree): -387.088015
Heat capacity at 298.15 K (cal/mol K): 38.299
Atomization energy at 0 K (kcal/mol): -2015.0926688131
Atomization energy at 298.15 K (kcal/mol): -2027.357959727
Atomization enthalpy at 298.15 K (kcal/mol): -2039.212859755
Atomization free energy at 298.15 K (kcal/mol): -1874.258313907