Molecule SMILES: CC1CC2CCC1(C)C2
Rotational constants A, B, C (GHz): 2.06751, 1.78715, 1.42632
Dipole moment mu (Debye): 0.0816
Isotropic polarizability alpha (Bohr^3): 90.75
HOMO energy (Hartree): -0.2769
LUMO energy (Hartree): 0.0746
HOMO-LUMO gap (Hartree): 0.3515
Electronic spatial extent r2 (Bohr^2): 1114.4926
Zero-point vibrational energy (Hartree): 0.231964
Internal energy at 0 K (Hartree): -352.393708
Internal energy at 298.15 K (Hartree): -352.385154
Enthalpy at 298.15 K (Hartree): -352.38421
Free energy at 298.15 K (Hartree): -352.42608
Heat capacity at 298.15 K (cal/mol K): 35.556
Atomization energy at 0 K (kcal/mol): -2364.699895528
Atomization energy at 298.15 K (kcal/mol): -2381.5516497231
Atomization enthalpy at 298.15 K (kcal/mol): -2395.778533771
Atomization free energy at 298.15 K (kcal/mol): -2195.9018570551