Molecule SMILES: CC1CC2CC2C1(C)C
Rotational constants A, B, C (GHz): 2.09657, 1.63284, 1.25526
Dipole moment mu (Debye): 0.2221
Isotropic polarizability alpha (Bohr^3): 91.07
HOMO energy (Hartree): -0.2574
LUMO energy (Hartree): 0.077
HOMO-LUMO gap (Hartree): 0.3344
Electronic spatial extent r2 (Bohr^2): 1185.2863
Zero-point vibrational energy (Hartree): 0.229628
Internal energy at 0 K (Hartree): -352.364511
Internal energy at 298.15 K (Hartree): -352.355214
Enthalpy at 298.15 K (Hartree): -352.35427
Free energy at 298.15 K (Hartree): -352.39761
Heat capacity at 298.15 K (cal/mol K): 37.981
Atomization energy at 0 K (kcal/mol): -2346.378515255
Atomization energy at 298.15 K (kcal/mol): -2362.7640302631
Atomization enthalpy at 298.15 K (kcal/mol): -2376.990914311
Atomization free energy at 298.15 K (kcal/mol): -2178.036675825