Molecule SMILES: CC1OC11CC(C1)C#C
Rotational constants A, B, C (GHz): 4.93994, 0.85221, 0.81029
Dipole moment mu (Debye): 1.7653
Isotropic polarizability alpha (Bohr^3): 83.47
HOMO energy (Hartree): -0.2551
LUMO energy (Hartree): 0.0478
HOMO-LUMO gap (Hartree): 0.3029
Electronic spatial extent r2 (Bohr^2): 1455.1078
Zero-point vibrational energy (Hartree): 0.156826
Internal energy at 0 K (Hartree): -385.83343
Internal energy at 298.15 K (Hartree): -385.824337
Enthalpy at 298.15 K (Hartree): -385.823392
Free energy at 298.15 K (Hartree): -385.867334
Heat capacity at 298.15 K (cal/mol K): 34.455
Atomization energy at 0 K (kcal/mol): -1877.4724150051
Atomization energy at 298.15 K (kcal/mol): -1888.653997876
Atomization enthalpy at 298.15 K (kcal/mol): -1899.322278385
Atomization free energy at 298.15 K (kcal/mol): -1749.492581964