Molecule SMILES: CC1CC2C1CC2(C)C
Rotational constants A, B, C (GHz): 3.02703, 1.15031, 1.106
Dipole moment mu (Debye): 0.1317
Isotropic polarizability alpha (Bohr^3): 92.49
HOMO energy (Hartree): -0.2571
LUMO energy (Hartree): 0.0804
HOMO-LUMO gap (Hartree): 0.3374
Electronic spatial extent r2 (Bohr^2): 1305.662
Zero-point vibrational energy (Hartree): 0.228603
Internal energy at 0 K (Hartree): -352.343433
Internal energy at 298.15 K (Hartree): -352.333909
Enthalpy at 298.15 K (Hartree): -352.332965
Free energy at 298.15 K (Hartree): -352.37703
Heat capacity at 298.15 K (cal/mol K): 38.094
Atomization energy at 0 K (kcal/mol): -2333.151880553
Atomization energy at 298.15 K (kcal/mol): -2349.3949510181
Atomization enthalpy at 298.15 K (kcal/mol): -2363.621835066
Atomization free energy at 298.15 K (kcal/mol): -2165.122540605