Molecule SMILES: OC1CC2CC1C2
Rotational constants A, B, C (GHz): 4.74486, 2.60119, 2.39945
Dipole moment mu (Debye): 1.2978
Isotropic polarizability alpha (Bohr^3): 63.27
HOMO energy (Hartree): -0.2571
LUMO energy (Hartree): 0.083
HOMO-LUMO gap (Hartree): 0.3401
Electronic spatial extent r2 (Bohr^2): 645.9474
Zero-point vibrational energy (Hartree): 0.151089
Internal energy at 0 K (Hartree): -309.706371
Internal energy at 298.15 K (Hartree): -309.700467
Enthalpy at 298.15 K (Hartree): -309.699523
Free energy at 298.15 K (Hartree): -309.735674
Heat capacity at 298.15 K (cal/mol K): 24.118
Atomization energy at 0 K (kcal/mol): -1605.43785087
Atomization energy at 298.15 K (kcal/mol): -1616.842199436
Atomization enthalpy at 298.15 K (kcal/mol): -1626.326370462
Atomization free energy at 298.15 K (kcal/mol): -1492.82508573