Molecule SMILES: CC1CC2CC2C(C)C1
Rotational constants A, B, C (GHz): 2.28653, 1.43071, 0.99354
Dipole moment mu (Debye): 0.2476
Isotropic polarizability alpha (Bohr^3): 92.08
HOMO energy (Hartree): -0.2588
LUMO energy (Hartree): 0.0785
HOMO-LUMO gap (Hartree): 0.3374
Electronic spatial extent r2 (Bohr^2): 1320.0637
Zero-point vibrational energy (Hartree): 0.230906
Internal energy at 0 K (Hartree): -352.373002
Internal energy at 298.15 K (Hartree): -352.363897
Enthalpy at 298.15 K (Hartree): -352.362953
Free energy at 298.15 K (Hartree): -352.406192
Heat capacity at 298.15 K (cal/mol K): 36.706
Atomization energy at 0 K (kcal/mol): -2351.706694174
Atomization energy at 298.15 K (kcal/mol): -2368.2126909101
Atomization enthalpy at 298.15 K (kcal/mol): -2382.439574958
Atomization free energy at 298.15 K (kcal/mol): -2183.421958063