Molecule SMILES: CC12OC1C1C(C#C)C21
Rotational constants A, B, C (GHz): 3.16656, 1.39029, 1.24337
Dipole moment mu (Debye): 2.6071
Isotropic polarizability alpha (Bohr^3): 78.66
HOMO energy (Hartree): -0.2237
LUMO energy (Hartree): 0.0387
HOMO-LUMO gap (Hartree): 0.2624
Electronic spatial extent r2 (Bohr^2): 1069.1535
Zero-point vibrational energy (Hartree): 0.133352
Internal energy at 0 K (Hartree): -384.575009
Internal energy at 298.15 K (Hartree): -384.566876
Enthalpy at 298.15 K (Hartree): -384.565932
Free energy at 298.15 K (Hartree): -384.607302
Heat capacity at 298.15 K (cal/mol K): 31.985
Atomization energy at 0 K (kcal/mol): -1715.6535316301
Atomization energy at 298.15 K (kcal/mol): -1725.660417653
Atomization enthalpy at 298.15 K (kcal/mol): -1735.143333661
Atomization free energy at 298.15 K (kcal/mol): -1600.033743362