Molecule SMILES: CC(C)C12CC(C1)C2C
Rotational constants A, B, C (GHz): 2.35581, 1.32186, 1.13175
Dipole moment mu (Debye): 0.2354
Isotropic polarizability alpha (Bohr^3): 92.88
HOMO energy (Hartree): -0.2754
LUMO energy (Hartree): 0.0819
HOMO-LUMO gap (Hartree): 0.3573
Electronic spatial extent r2 (Bohr^2): 1282.1095
Zero-point vibrational energy (Hartree): 0.228703
Internal energy at 0 K (Hartree): -352.32111
Internal energy at 298.15 K (Hartree): -352.311392
Enthalpy at 298.15 K (Hartree): -352.310448
Free energy at 298.15 K (Hartree): -352.355293
Heat capacity at 298.15 K (cal/mol K): 38.065
Atomization energy at 0 K (kcal/mol): -2319.143997146
Atomization energy at 298.15 K (kcal/mol): -2335.2653308651
Atomization enthalpy at 298.15 K (kcal/mol): -2349.492214913
Atomization free energy at 298.15 K (kcal/mol): -2151.4823774721