Molecule SMILES: C#CC1C2OC1C2(C)C
Rotational constants A, B, C (GHz): 4.00566, 1.14937, 0.99961
Dipole moment mu (Debye): 2.1001
Isotropic polarizability alpha (Bohr^3): 83.2
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): 0.0403
HOMO-LUMO gap (Hartree): 0.2836
Electronic spatial extent r2 (Bohr^2): 1229.9387
Zero-point vibrational energy (Hartree): 0.156277
Internal energy at 0 K (Hartree): -385.784945
Internal energy at 298.15 K (Hartree): -385.776036
Enthalpy at 298.15 K (Hartree): -385.775091
Free energy at 298.15 K (Hartree): -385.817926
Heat capacity at 298.15 K (cal/mol K): 34.726
Atomization energy at 0 K (kcal/mol): -1847.04764114
Atomization energy at 298.15 K (kcal/mol): -1858.344685667
Atomization enthalpy at 298.15 K (kcal/mol): -1869.012966176
Atomization free energy at 298.15 K (kcal/mol): -1718.488617292