Molecule SMILES: CC12CCC1(O2)C1CC1
Rotational constants A, B, C (GHz): 2.94479, 1.2387, 1.09423
Dipole moment mu (Debye): 1.8325
Isotropic polarizability alpha (Bohr^3): 83.46
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): 0.0874
HOMO-LUMO gap (Hartree): 0.3177
Electronic spatial extent r2 (Bohr^2): 1229.8097
Zero-point vibrational energy (Hartree): 0.181558
Internal energy at 0 K (Hartree): -387.052555
Internal energy at 298.15 K (Hartree): -387.043703
Enthalpy at 298.15 K (Hartree): -387.042759
Free energy at 298.15 K (Hartree): -387.08613
Heat capacity at 298.15 K (cal/mol K): 34.218
Atomization energy at 0 K (kcal/mol): -2014.632704716
Atomization energy at 298.15 K (kcal/mol): -2027.7426227441
Atomization enthalpy at 298.15 K (kcal/mol): -2039.597522772
Atomization free energy at 298.15 K (kcal/mol): -1873.0754594421