Molecule SMILES: OC1C2CCC(O)C12
Rotational constants A, B, C (GHz): 2.71177, 2.27706, 1.7892
Dipole moment mu (Debye): 3.024
Isotropic polarizability alpha (Bohr^3): 66.03
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): 0.0592
HOMO-LUMO gap (Hartree): 0.3051
Electronic spatial extent r2 (Bohr^2): 825.3907
Zero-point vibrational energy (Hartree): 0.155581
Internal energy at 0 K (Hartree): -384.932185
Internal energy at 298.15 K (Hartree): -384.924791
Enthalpy at 298.15 K (Hartree): -384.923847
Free energy at 298.15 K (Hartree): -384.96349
Heat capacity at 298.15 K (cal/mol K): 29.088
Atomization energy at 0 K (kcal/mol): -1706.6142644851
Atomization energy at 298.15 K (kcal/mol): -1717.972177385
Atomization enthalpy at 298.15 K (kcal/mol): -1728.048716907
Atomization free energy at 298.15 K (kcal/mol): -1585.8746302861