Molecule SMILES: CC1(C)C2CC1CCC2
Rotational constants A, B, C (GHz): 2.45349, 1.5279, 1.44689
Dipole moment mu (Debye): 0.1167
Isotropic polarizability alpha (Bohr^3): 90.92
HOMO energy (Hartree): -0.2631
LUMO energy (Hartree): 0.0761
HOMO-LUMO gap (Hartree): 0.3392
Electronic spatial extent r2 (Bohr^2): 1119.7451
Zero-point vibrational energy (Hartree): 0.231805
Internal energy at 0 K (Hartree): -352.364465
Internal energy at 298.15 K (Hartree): -352.355858
Enthalpy at 298.15 K (Hartree): -352.354914
Free energy at 298.15 K (Hartree): -352.396703
Heat capacity at 298.15 K (cal/mol K): 35.89
Atomization energy at 0 K (kcal/mol): -2346.349649841
Atomization energy at 298.15 K (kcal/mol): -2363.1681460591
Atomization enthalpy at 298.15 K (kcal/mol): -2377.395030107
Atomization free energy at 298.15 K (kcal/mol): -2177.4675251621