Molecule SMILES: C#CC1OCCC2CC12
Rotational constants A, B, C (GHz): 3.07159, 1.39089, 1.07431
Dipole moment mu (Debye): 1.6352
Isotropic polarizability alpha (Bohr^3): 80.99
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): 0.038
HOMO-LUMO gap (Hartree): 0.2863
Electronic spatial extent r2 (Bohr^2): 1145.6359
Zero-point vibrational energy (Hartree): 0.160142
Internal energy at 0 K (Hartree): -385.843115
Internal energy at 298.15 K (Hartree): -385.835087
Enthalpy at 298.15 K (Hartree): -385.834143
Free energy at 298.15 K (Hartree): -385.875582
Heat capacity at 298.15 K (cal/mol K): 31.738
Atomization energy at 0 K (kcal/mol): -1883.5498396701
Atomization energy at 298.15 K (kcal/mol): -1895.399719626
Atomization enthalpy at 298.15 K (kcal/mol): -1906.068627644
Atomization free energy at 298.15 K (kcal/mol): -1754.668276196