Molecule SMILES: CC(C)C1C(C)C1(C)C
Rotational constants A, B, C (GHz): 1.96847, 1.22889, 0.98433
Dipole moment mu (Debye): 0.1447
Isotropic polarizability alpha (Bohr^3): 96.61
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): 0.0753
HOMO-LUMO gap (Hartree): 0.3248
Electronic spatial extent r2 (Bohr^2): 1448.7557
Zero-point vibrational energy (Hartree): 0.249344
Internal energy at 0 K (Hartree): -353.564268
Internal energy at 298.15 K (Hartree): -353.552564
Enthalpy at 298.15 K (Hartree): -353.55162
Free energy at 298.15 K (Hartree): -353.600308
Heat capacity at 298.15 K (cal/mol K): 43.876
Atomization energy at 0 K (kcal/mol): -2471.3852106541
Atomization energy at 298.15 K (kcal/mol): -2488.0374169871
Atomization enthalpy at 298.15 K (kcal/mol): -2503.450293045
Atomization free energy at 298.15 K (kcal/mol): -2291.517913421