Molecule SMILES: CCC12CC(C)C1C2C
Rotational constants A, B, C (GHz): 2.61479, 1.15643, 0.99025
Dipole moment mu (Debye): 0.2448
Isotropic polarizability alpha (Bohr^3): 93.45
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): 0.084
HOMO-LUMO gap (Hartree): 0.3217
Electronic spatial extent r2 (Bohr^2): 1388.8473
Zero-point vibrational energy (Hartree): 0.228361
Internal energy at 0 K (Hartree): -352.340527
Internal energy at 298.15 K (Hartree): -352.330366
Enthalpy at 298.15 K (Hartree): -352.329421
Free energy at 298.15 K (Hartree): -352.375119
Heat capacity at 298.15 K (cal/mol K): 38.978
Atomization energy at 0 K (kcal/mol): -2331.3283393991
Atomization energy at 298.15 K (kcal/mol): -2347.1716866311
Atomization enthalpy at 298.15 K (kcal/mol): -2361.39794317
Atomization free energy at 298.15 K (kcal/mol): -2163.923370906