Molecule SMILES: OC1CC(C#C)C11CC1
Rotational constants A, B, C (GHz): 2.47951, 1.3687, 1.05881
Dipole moment mu (Debye): 0.8019
Isotropic polarizability alpha (Bohr^3): 81.64
HOMO energy (Hartree): -0.2568
LUMO energy (Hartree): 0.045
HOMO-LUMO gap (Hartree): 0.3017
Electronic spatial extent r2 (Bohr^2): 1185.0822
Zero-point vibrational energy (Hartree): 0.157833
Internal energy at 0 K (Hartree): -385.829184
Internal energy at 298.15 K (Hartree): -385.820281
Enthalpy at 298.15 K (Hartree): -385.819337
Free energy at 298.15 K (Hartree): -385.862638
Heat capacity at 298.15 K (cal/mol K): 34.562
Atomization energy at 0 K (kcal/mol): -1874.808011791
Atomization energy at 298.15 K (kcal/mol): -1886.108821372
Atomization enthalpy at 298.15 K (kcal/mol): -1896.77772939
Atomization free energy at 298.15 K (kcal/mol): -1746.5457997