Molecule SMILES: CC(C)C1CC(C1)(C)C
Rotational constants A, B, C (GHz): 3.06187, 0.8708, 0.82649
Dipole moment mu (Debye): 0.0276
Isotropic polarizability alpha (Bohr^3): 96.56
HOMO energy (Hartree): -0.2741
LUMO energy (Hartree): 0.0819
HOMO-LUMO gap (Hartree): 0.3561
Electronic spatial extent r2 (Bohr^2): 1630.6934
Zero-point vibrational energy (Hartree): 0.250342
Internal energy at 0 K (Hartree): -353.569145
Internal energy at 298.15 K (Hartree): -353.558217
Enthalpy at 298.15 K (Hartree): -353.557273
Free energy at 298.15 K (Hartree): -353.604494
Heat capacity at 298.15 K (cal/mol K): 42.158
Atomization energy at 0 K (kcal/mol): -2474.445572047
Atomization energy at 298.15 K (kcal/mol): -2491.5847253641
Atomization enthalpy at 298.15 K (kcal/mol): -2506.997601422
Atomization free energy at 298.15 K (kcal/mol): -2294.144666095