Molecule SMILES: C1CC2(CCC1O)CC2
Rotational constants A, B, C (GHz): 3.41252, 1.10131, 0.96588
Dipole moment mu (Debye): 1.386
Isotropic polarizability alpha (Bohr^3): 85.47
HOMO energy (Hartree): -0.2564
LUMO energy (Hartree): 0.0796
HOMO-LUMO gap (Hartree): 0.336
Electronic spatial extent r2 (Bohr^2): 1310.9626
Zero-point vibrational energy (Hartree): 0.207621
Internal energy at 0 K (Hartree): -388.302676
Internal energy at 298.15 K (Hartree): -388.294041
Enthalpy at 298.15 K (Hartree): -388.293096
Free energy at 298.15 K (Hartree): -388.335433
Heat capacity at 298.15 K (cal/mol K): 35.099
Atomization energy at 0 K (kcal/mol): -2171.2432633911
Atomization energy at 298.15 K (kcal/mol): -2186.26645636
Atomization enthalpy at 298.15 K (kcal/mol): -2199.306720889
Atomization free energy at 298.15 K (kcal/mol): -2015.801753983