Molecule SMILES: CC(C)CC1CC1C
Rotational constants A, B, C (GHz): 3.80277, 1.01328, 0.90648
Dipole moment mu (Debye): 0.0878
Isotropic polarizability alpha (Bohr^3): 86.03
HOMO energy (Hartree): -0.2609
LUMO energy (Hartree): 0.0843
HOMO-LUMO gap (Hartree): 0.3452
Electronic spatial extent r2 (Bohr^2): 1420.3557
Zero-point vibrational energy (Hartree): 0.222121
Internal energy at 0 K (Hartree): -314.2718
Internal energy at 298.15 K (Hartree): -314.261774
Enthalpy at 298.15 K (Hartree): -314.26083
Free energy at 298.15 K (Hartree): -314.306835
Heat capacity at 298.15 K (cal/mol K): 37.216
Atomization energy at 0 K (kcal/mol): -2192.049579304
Atomization energy at 298.15 K (kcal/mol): -2207.0884599981
Atomization enthalpy at 298.15 K (kcal/mol): -2220.72297555
Atomization free energy at 298.15 K (kcal/mol): -2034.049715703