Molecule SMILES: CC12CCC(CO1)O2
Rotational constants A, B, C (GHz): 3.31728, 2.35767, 1.96453
Dipole moment mu (Debye): 1.4487
Isotropic polarizability alpha (Bohr^3): 66.07
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): 0.0831
HOMO-LUMO gap (Hartree): 0.3306
Electronic spatial extent r2 (Bohr^2): 779.8597
Zero-point vibrational energy (Hartree): 0.155721
Internal energy at 0 K (Hartree): -384.962868
Internal energy at 298.15 K (Hartree): -384.956125
Enthalpy at 298.15 K (Hartree): -384.955181
Free energy at 298.15 K (Hartree): -384.993361
Heat capacity at 298.15 K (cal/mol K): 27.099
Atomization energy at 0 K (kcal/mol): -1725.8681231321
Atomization energy at 298.15 K (kcal/mol): -1737.6345443911
Atomization enthalpy at 298.15 K (kcal/mol): -1747.711083913
Atomization free energy at 298.15 K (kcal/mol): -1604.6189516251