Molecule SMILES: OC1C2CCC(O)CC12
Rotational constants A, B, C (GHz): 2.64876, 1.3119, 1.18642
Dipole moment mu (Debye): 0.8879
Isotropic polarizability alpha (Bohr^3): 77.48
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): 0.0682
HOMO-LUMO gap (Hartree): 0.3151
Electronic spatial extent r2 (Bohr^2): 1152.5804
Zero-point vibrational energy (Hartree): 0.184239
Internal energy at 0 K (Hartree): -424.220724
Internal energy at 298.15 K (Hartree): -424.212162
Enthalpy at 298.15 K (Hartree): -424.211218
Free energy at 298.15 K (Hartree): -424.253459
Heat capacity at 298.15 K (cal/mol K): 34.008
Atomization energy at 0 K (kcal/mol): -1983.4844129741
Atomization energy at 298.15 K (kcal/mol): -1996.7756811031
Atomization enthalpy at 298.15 K (kcal/mol): -2008.630581131
Atomization free energy at 298.15 K (kcal/mol): -1841.1440364681