Molecule SMILES: C#CC1CCC11CO1
Rotational constants A, B, C (GHz): 3.10154, 1.90164, 1.34636
Dipole moment mu (Debye): 1.7061
Isotropic polarizability alpha (Bohr^3): 70.71
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): 0.041
HOMO-LUMO gap (Hartree): 0.2915
Electronic spatial extent r2 (Bohr^2): 922.6945
Zero-point vibrational energy (Hartree): 0.129201
Internal energy at 0 K (Hartree): -346.536988
Internal energy at 298.15 K (Hartree): -346.529433
Enthalpy at 298.15 K (Hartree): -346.528489
Free energy at 298.15 K (Hartree): -346.568824
Heat capacity at 298.15 K (cal/mol K): 28.702
Atomization energy at 0 K (kcal/mol): -1595.6430628891
Atomization energy at 298.15 K (kcal/mol): -1605.1234688611
Atomization enthalpy at 298.15 K (kcal/mol): -1614.014016373
Atomization free energy at 298.15 K (kcal/mol): -1488.8636214131