Molecule SMILES: CCC12CC1C(C)(C)C2
Rotational constants A, B, C (GHz): 3.14365, 1.04758, 0.96967
Dipole moment mu (Debye): 0.2575
Isotropic polarizability alpha (Bohr^3): 93.29
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): 0.0859
HOMO-LUMO gap (Hartree): 0.3272
Electronic spatial extent r2 (Bohr^2): 1414.877
Zero-point vibrational energy (Hartree): 0.227593
Internal energy at 0 K (Hartree): -352.346028
Internal energy at 298.15 K (Hartree): -352.335954
Enthalpy at 298.15 K (Hartree): -352.33501
Free energy at 298.15 K (Hartree): -352.380374
Heat capacity at 298.15 K (cal/mol K): 39.356
Atomization energy at 0 K (kcal/mol): -2334.780266408
Atomization energy at 298.15 K (kcal/mol): -2350.6782069231
Atomization enthalpy at 298.15 K (kcal/mol): -2364.905090971
Atomization free energy at 298.15 K (kcal/mol): -2167.2209307011