Molecule SMILES: CC1CC2CC(C)=CC12
Rotational constants A, B, C (GHz): 2.85518, 1.27673, 1.06358
Dipole moment mu (Debye): 0.2731
Isotropic polarizability alpha (Bohr^3): 91.99
HOMO energy (Hartree): -0.2238
LUMO energy (Hartree): 0.0311
HOMO-LUMO gap (Hartree): 0.2549
Electronic spatial extent r2 (Bohr^2): 1268.7528
Zero-point vibrational energy (Hartree): 0.20688
Internal energy at 0 K (Hartree): -351.174162
Internal energy at 298.15 K (Hartree): -351.165401
Enthalpy at 298.15 K (Hartree): -351.164457
Free energy at 298.15 K (Hartree): -351.207297
Heat capacity at 298.15 K (cal/mol K): 34.677
Atomization energy at 0 K (kcal/mol): -2227.2754245281
Atomization energy at 298.15 K (kcal/mol): -2242.2201788721
Atomization enthalpy at 298.15 K (kcal/mol): -2255.26107091
Atomization free energy at 298.15 K (kcal/mol): -2072.327137194