Molecule SMILES: OC1CC11CC2CC12
Rotational constants A, B, C (GHz): 4.16506, 1.55761, 1.50943
Dipole moment mu (Debye): 1.4954
Isotropic polarizability alpha (Bohr^3): 71.84
HOMO energy (Hartree): -0.231
LUMO energy (Hartree): 0.0733
HOMO-LUMO gap (Hartree): 0.3043
Electronic spatial extent r2 (Bohr^2): 919.3948
Zero-point vibrational energy (Hartree): 0.153899
Internal energy at 0 K (Hartree): -347.748906
Internal energy at 298.15 K (Hartree): -347.74159
Enthalpy at 298.15 K (Hartree): -347.740646
Free energy at 298.15 K (Hartree): -347.780161
Heat capacity at 298.15 K (cal/mol K): 29.016
Atomization energy at 0 K (kcal/mol): -1728.280895237
Atomization energy at 298.15 K (kcal/mol): -1739.688381348
Atomization enthalpy at 298.15 K (kcal/mol): -1749.76492087
Atomization free energy at 298.15 K (kcal/mol): -1607.7659092601