Molecule SMILES: CC1CC2CC(C)C1C2
Rotational constants A, B, C (GHz): 1.93018, 1.90559, 1.32986
Dipole moment mu (Debye): 0.1686
Isotropic polarizability alpha (Bohr^3): 90.81
HOMO energy (Hartree): -0.273
LUMO energy (Hartree): 0.0742
HOMO-LUMO gap (Hartree): 0.3472
Electronic spatial extent r2 (Bohr^2): 1138.8409
Zero-point vibrational energy (Hartree): 0.232532
Internal energy at 0 K (Hartree): -352.384645
Internal energy at 298.15 K (Hartree): -352.376153
Enthalpy at 298.15 K (Hartree): -352.375209
Free energy at 298.15 K (Hartree): -352.417201
Heat capacity at 298.15 K (cal/mol K): 35.011
Atomization energy at 0 K (kcal/mol): -2359.012781461
Atomization energy at 298.15 K (kcal/mol): -2375.9034412141
Atomization enthalpy at 298.15 K (kcal/mol): -2390.130325262
Atomization free energy at 298.15 K (kcal/mol): -2190.330204644