Molecule SMILES: CC12CC(O)CC1CO2
Rotational constants A, B, C (GHz): 2.79466, 1.3319, 1.11987
Dipole moment mu (Debye): 2.8522
Isotropic polarizability alpha (Bohr^3): 77.43
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): 0.0664
HOMO-LUMO gap (Hartree): 0.3079
Electronic spatial extent r2 (Bohr^2): 1172.7867
Zero-point vibrational energy (Hartree): 0.182862
Internal energy at 0 K (Hartree): -424.22451
Internal energy at 298.15 K (Hartree): -424.215849
Enthalpy at 298.15 K (Hartree): -424.214905
Free energy at 298.15 K (Hartree): -424.257751
Heat capacity at 298.15 K (cal/mol K): 33.793
Atomization energy at 0 K (kcal/mol): -1985.8601620481
Atomization energy at 298.15 K (kcal/mol): -1999.089306786
Atomization enthalpy at 298.15 K (kcal/mol): -2010.944206814
Atomization free energy at 298.15 K (kcal/mol): -1843.837305096