Molecule SMILES: CC12CC3C1CC23C
Rotational constants A, B, C (GHz): 2.64924, 2.22469, 2.10613
Dipole moment mu (Debye): 0.2735
Isotropic polarizability alpha (Bohr^3): 79.6
HOMO energy (Hartree): -0.2692
LUMO energy (Hartree): 0.0945
HOMO-LUMO gap (Hartree): 0.3637
Electronic spatial extent r2 (Bohr^2): 844.214
Zero-point vibrational energy (Hartree): 0.176744
Internal energy at 0 K (Hartree): -311.810612
Internal energy at 298.15 K (Hartree): -311.803032
Enthalpy at 298.15 K (Hartree): -311.802088
Free energy at 298.15 K (Hartree): -311.841693
Heat capacity at 298.15 K (cal/mol K): 30.415
Atomization energy at 0 K (kcal/mol): -1903.33519844
Atomization energy at 298.15 K (kcal/mol): -1916.354755172
Atomization enthalpy at 298.15 K (kcal/mol): -1927.617286704
Atomization free energy at 298.15 K (kcal/mol): -1769.5960877971