Molecule SMILES: C#CC12COC1C1CC21
Rotational constants A, B, C (GHz): 2.96297, 1.59113, 1.28819
Dipole moment mu (Debye): 1.4414
Isotropic polarizability alpha (Bohr^3): 77.83
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): 0.0286
HOMO-LUMO gap (Hartree): 0.2726
Electronic spatial extent r2 (Bohr^2): 1008.2776
Zero-point vibrational energy (Hartree): 0.135682
Internal energy at 0 K (Hartree): -384.590209
Internal energy at 298.15 K (Hartree): -384.582822
Enthalpy at 298.15 K (Hartree): -384.581878
Free energy at 298.15 K (Hartree): -384.621749
Heat capacity at 298.15 K (cal/mol K): 29.863
Atomization energy at 0 K (kcal/mol): -1725.1916684301
Atomization energy at 298.15 K (kcal/mol): -1735.6666761671
Atomization enthalpy at 298.15 K (kcal/mol): -1745.149592175
Atomization free energy at 298.15 K (kcal/mol): -1609.0993658851