Molecule SMILES: CC#CC1CCC11CO1
Rotational constants A, B, C (GHz): 2.89595, 1.00198, 0.81715
Dipole moment mu (Debye): 1.9508
Isotropic polarizability alpha (Bohr^3): 85.2
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): 0.0483
HOMO-LUMO gap (Hartree): 0.286
Electronic spatial extent r2 (Bohr^2): 1460.1327
Zero-point vibrational energy (Hartree): 0.15754
Internal energy at 0 K (Hartree): -385.836871
Internal energy at 298.15 K (Hartree): -385.827435
Enthalpy at 298.15 K (Hartree): -385.826491
Free energy at 298.15 K (Hartree): -385.873097
Heat capacity at 298.15 K (cal/mol K): 33.724
Atomization energy at 0 K (kcal/mol): -1879.631673474
Atomization energy at 298.15 K (kcal/mol): -1890.5980207581
Atomization enthalpy at 298.15 K (kcal/mol): -1901.266928776
Atomization free energy at 298.15 K (kcal/mol): -1753.108916331