Molecule SMILES: C#CC1=CCCC11CO1
Rotational constants A, B, C (GHz): 2.40536, 1.67776, 1.07614
Dipole moment mu (Debye): 1.9742
Isotropic polarizability alpha (Bohr^3): 83.97
HOMO energy (Hartree): -0.2318
LUMO energy (Hartree): -0.0244
HOMO-LUMO gap (Hartree): 0.2073
Electronic spatial extent r2 (Bohr^2): 1113.7115
Zero-point vibrational energy (Hartree): 0.135048
Internal energy at 0 K (Hartree): -384.655366
Internal energy at 298.15 K (Hartree): -384.647137
Enthalpy at 298.15 K (Hartree): -384.646192
Free energy at 298.15 K (Hartree): -384.688516
Heat capacity at 298.15 K (cal/mol K): 31.308
Atomization energy at 0 K (kcal/mol): -1766.0782723431
Atomization energy at 298.15 K (kcal/mol): -1776.0249175021
Atomization enthalpy at 298.15 K (kcal/mol): -1785.507206001
Atomization free energy at 298.15 K (kcal/mol): -1650.9962592881