Molecule SMILES: CC1CCC2CC2(C)C1
Rotational constants A, B, C (GHz): 2.45868, 1.36286, 1.03064
Dipole moment mu (Debye): 0.2013
Isotropic polarizability alpha (Bohr^3): 92.33
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): 0.0805
HOMO-LUMO gap (Hartree): 0.3314
Electronic spatial extent r2 (Bohr^2): 1305.8413
Zero-point vibrational energy (Hartree): 0.230617
Internal energy at 0 K (Hartree): -352.375231
Internal energy at 298.15 K (Hartree): -352.366072
Enthalpy at 298.15 K (Hartree): -352.365128
Free energy at 298.15 K (Hartree): -352.408393
Heat capacity at 298.15 K (cal/mol K): 36.999
Atomization energy at 0 K (kcal/mol): -2353.105411735
Atomization energy at 298.15 K (kcal/mol): -2369.5775229851
Atomization enthalpy at 298.15 K (kcal/mol): -2383.804407033
Atomization free energy at 298.15 K (kcal/mol): -2184.803105372