Molecule SMILES: OC1(CC11COC1)C#C
Rotational constants A, B, C (GHz): 2.71131, 1.32497, 1.1061
Dipole moment mu (Debye): 2.8011
Isotropic polarizability alpha (Bohr^3): 75.44
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): 0.0243
HOMO-LUMO gap (Hartree): 0.2668
Electronic spatial extent r2 (Bohr^2): 1134.9429
Zero-point vibrational energy (Hartree): 0.133294
Internal energy at 0 K (Hartree): -421.741815
Internal energy at 298.15 K (Hartree): -421.732964
Enthalpy at 298.15 K (Hartree): -421.732019
Free energy at 298.15 K (Hartree): -421.775303
Heat capacity at 298.15 K (cal/mol K): 33.185
Atomization energy at 0 K (kcal/mol): -1683.649945121
Atomization energy at 298.15 K (kcal/mol): -1693.2056521731
Atomization enthalpy at 298.15 K (kcal/mol): -1702.687940672
Atomization free energy at 298.15 K (kcal/mol): -1568.5240064361