Molecule SMILES: CC12CC(C1)C2C1CC1
Rotational constants A, B, C (GHz): 3.02372, 1.20529, 1.09193
Dipole moment mu (Debye): 0.2896
Isotropic polarizability alpha (Bohr^3): 90.11
HOMO energy (Hartree): -0.2651
LUMO energy (Hartree): 0.0926
HOMO-LUMO gap (Hartree): 0.3577
Electronic spatial extent r2 (Bohr^2): 1258.7617
Zero-point vibrational energy (Hartree): 0.206618
Internal energy at 0 K (Hartree): -351.095289
Internal energy at 298.15 K (Hartree): -351.086705
Enthalpy at 298.15 K (Hartree): -351.085761
Free energy at 298.15 K (Hartree): -351.128551
Heat capacity at 298.15 K (cal/mol K): 34.257
Atomization energy at 0 K (kcal/mol): -2177.781907171
Atomization energy at 298.15 K (kcal/mol): -2192.8377306081
Atomization enthalpy at 298.15 K (kcal/mol): -2205.878622646
Atomization free energy at 298.15 K (kcal/mol): -2022.9133134801