Molecule SMILES: CC1CCC2(C)CC1C2
Rotational constants A, B, C (GHz): 3.12923, 1.29457, 1.12714
Dipole moment mu (Debye): 0.083
Isotropic polarizability alpha (Bohr^3): 92.07
HOMO energy (Hartree): -0.2717
LUMO energy (Hartree): 0.0809
HOMO-LUMO gap (Hartree): 0.3526
Electronic spatial extent r2 (Bohr^2): 1240.9606
Zero-point vibrational energy (Hartree): 0.2312
Internal energy at 0 K (Hartree): -352.372663
Internal energy at 298.15 K (Hartree): -352.363937
Enthalpy at 298.15 K (Hartree): -352.362993
Free energy at 298.15 K (Hartree): -352.405133
Heat capacity at 298.15 K (cal/mol K): 36.069
Atomization energy at 0 K (kcal/mol): -2351.493968623
Atomization energy at 298.15 K (kcal/mol): -2368.2377912701
Atomization enthalpy at 298.15 K (kcal/mol): -2382.464675318
Atomization free energy at 298.15 K (kcal/mol): -2182.757426032