Molecule SMILES: CC(C)C(C)C1(C)CC1
Rotational constants A, B, C (GHz): 2.25616, 1.17693, 1.00045
Dipole moment mu (Debye): 0.1286
Isotropic polarizability alpha (Bohr^3): 95.29
HOMO energy (Hartree): -0.2604
LUMO energy (Hartree): 0.0805
HOMO-LUMO gap (Hartree): 0.3409
Electronic spatial extent r2 (Bohr^2): 1415.4003
Zero-point vibrational energy (Hartree): 0.25024
Internal energy at 0 K (Hartree): -353.558073
Internal energy at 298.15 K (Hartree): -353.546956
Enthalpy at 298.15 K (Hartree): -353.546011
Free energy at 298.15 K (Hartree): -353.593406
Heat capacity at 298.15 K (cal/mol K): 42.926
Atomization energy at 0 K (kcal/mol): -2467.497792399
Atomization energy at 298.15 K (kcal/mol): -2484.5183465151
Atomization enthalpy at 298.15 K (kcal/mol): -2499.930595064
Atomization free energy at 298.15 K (kcal/mol): -2287.1868463031