Molecule SMILES: CC(C)C1CC1C(C)C
Rotational constants A, B, C (GHz): 2.49465, 0.96974, 0.79391
Dipole moment mu (Debye): 0.0266
Isotropic polarizability alpha (Bohr^3): 96.92
HOMO energy (Hartree): -0.2636
LUMO energy (Hartree): 0.0818
HOMO-LUMO gap (Hartree): 0.3454
Electronic spatial extent r2 (Bohr^2): 1631.5785
Zero-point vibrational energy (Hartree): 0.249973
Internal energy at 0 K (Hartree): -353.561507
Internal energy at 298.15 K (Hartree): -353.55012
Enthalpy at 298.15 K (Hartree): -353.549176
Free energy at 298.15 K (Hartree): -353.598003
Heat capacity at 298.15 K (cal/mol K): 42.827
Atomization energy at 0 K (kcal/mol): -2469.652658305
Atomization energy at 298.15 K (kcal/mol): -2486.5037849911
Atomization enthalpy at 298.15 K (kcal/mol): -2501.916661049
Atomization free energy at 298.15 K (kcal/mol): -2290.0715051761