Molecule SMILES: CC1CC2(CO2)CC1C
Rotational constants A, B, C (GHz): 2.76572, 1.25899, 1.07374
Dipole moment mu (Debye): 1.8292
Isotropic polarizability alpha (Bohr^3): 84.96
HOMO energy (Hartree): -0.2535
LUMO energy (Hartree): 0.0721
HOMO-LUMO gap (Hartree): 0.3257
Electronic spatial extent r2 (Bohr^2): 1255.3196
Zero-point vibrational energy (Hartree): 0.205737
Internal energy at 0 K (Hartree): -388.294909
Internal energy at 298.15 K (Hartree): -388.285737
Enthalpy at 298.15 K (Hartree): -388.284792
Free energy at 298.15 K (Hartree): -388.328669
Heat capacity at 298.15 K (cal/mol K): 35.908
Atomization energy at 0 K (kcal/mol): -2166.3694009881
Atomization energy at 298.15 K (kcal/mol): -2181.0556216241
Atomization enthalpy at 298.15 K (kcal/mol): -2194.095886153
Atomization free energy at 298.15 K (kcal/mol): -2011.557283107