Molecule SMILES: OC1C2CC3CC1(O)C23
Rotational constants A, B, C (GHz): 2.32472, 1.96048, 1.49723
Dipole moment mu (Debye): 1.4305
Isotropic polarizability alpha (Bohr^3): 73.97
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): 0.0716
HOMO-LUMO gap (Hartree): 0.3137
Electronic spatial extent r2 (Bohr^2): 956.7281
Zero-point vibrational energy (Hartree): 0.15968
Internal energy at 0 K (Hartree): -422.983039
Internal energy at 298.15 K (Hartree): -422.975201
Enthalpy at 298.15 K (Hartree): -422.974256
Free energy at 298.15 K (Hartree): -423.014785
Heat capacity at 298.15 K (cal/mol K): 31.652
Atomization energy at 0 K (kcal/mol): -1834.6775562231
Atomization energy at 298.15 K (kcal/mol): -1846.6460353801
Atomization enthalpy at 298.15 K (kcal/mol): -1857.314315889
Atomization free energy at 298.15 K (kcal/mol): -1705.087535088