Molecule SMILES: CC12CC1C1(CC1)C2
Rotational constants A, B, C (GHz): 4.53766, 1.5277, 1.39142
Dipole moment mu (Debye): 0.3718
Isotropic polarizability alpha (Bohr^3): 80.03
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): 0.0968
HOMO-LUMO gap (Hartree): 0.3323
Electronic spatial extent r2 (Bohr^2): 989.9384
Zero-point vibrational energy (Hartree): 0.177064
Internal energy at 0 K (Hartree): -311.831667
Internal energy at 298.15 K (Hartree): -311.823982
Enthalpy at 298.15 K (Hartree): -311.823037
Free energy at 298.15 K (Hartree): -311.863109
Heat capacity at 298.15 K (cal/mol K): 30.784
Atomization energy at 0 K (kcal/mol): -1916.547400435
Atomization energy at 298.15 K (kcal/mol): -1929.5010687221
Atomization enthalpy at 298.15 K (kcal/mol): -1940.762972745
Atomization free energy at 298.15 K (kcal/mol): -1783.0348205411