Molecule SMILES: CC1CC(C#C)C11CC1
Rotational constants A, B, C (GHz): 2.43753, 1.35561, 1.04933
Dipole moment mu (Debye): 0.7825
Isotropic polarizability alpha (Bohr^3): 89.03
HOMO energy (Hartree): -0.2522
LUMO energy (Hartree): 0.0485
HOMO-LUMO gap (Hartree): 0.3008
Electronic spatial extent r2 (Bohr^2): 1239.1096
Zero-point vibrational energy (Hartree): 0.181038
Internal energy at 0 K (Hartree): -349.902895
Internal energy at 298.15 K (Hartree): -349.89363
Enthalpy at 298.15 K (Hartree): -349.892686
Free energy at 298.15 K (Hartree): -349.936709
Heat capacity at 298.15 K (cal/mol K): 35.982
Atomization energy at 0 K (kcal/mol): -2057.395560539
Atomization energy at 298.15 K (kcal/mol): -2070.246944859
Atomization enthalpy at 298.15 K (kcal/mol): -2082.101844887
Atomization free energy at 298.15 K (kcal/mol): -1916.2443135881