Molecule SMILES: CC12CC1CC(C)(C)C2
Rotational constants A, B, C (GHz): 2.7442, 1.25589, 1.15288
Dipole moment mu (Debye): 0.1621
Isotropic polarizability alpha (Bohr^3): 91.98
HOMO energy (Hartree): -0.2528
LUMO energy (Hartree): 0.0821
HOMO-LUMO gap (Hartree): 0.3349
Electronic spatial extent r2 (Bohr^2): 1266.0598
Zero-point vibrational energy (Hartree): 0.229132
Internal energy at 0 K (Hartree): -352.372266
Internal energy at 298.15 K (Hartree): -352.362774
Enthalpy at 298.15 K (Hartree): -352.36183
Free energy at 298.15 K (Hartree): -352.40551
Heat capacity at 298.15 K (cal/mol K): 38.392
Atomization energy at 0 K (kcal/mol): -2351.2448475501
Atomization energy at 298.15 K (kcal/mol): -2367.5079983031
Atomization enthalpy at 298.15 K (kcal/mol): -2381.734882351
Atomization free energy at 298.15 K (kcal/mol): -2182.993996925