Molecule SMILES: CC12CC(O)CC1(C)O2
Rotational constants A, B, C (GHz): 2.62627, 1.37753, 1.06707
Dipole moment mu (Debye): 1.255
Isotropic polarizability alpha (Bohr^3): 78.27
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): 0.0761
HOMO-LUMO gap (Hartree): 0.3227
Electronic spatial extent r2 (Bohr^2): 1206.751
Zero-point vibrational energy (Hartree): 0.181005
Internal energy at 0 K (Hartree): -424.238259
Internal energy at 298.15 K (Hartree): -424.228897
Enthalpy at 298.15 K (Hartree): -424.227952
Free energy at 298.15 K (Hartree): -424.271695
Heat capacity at 298.15 K (cal/mol K): 36.167
Atomization energy at 0 K (kcal/mol): -1994.4877832891
Atomization energy at 298.15 K (kcal/mol): -2007.2770442181
Atomization enthalpy at 298.15 K (kcal/mol): -2019.1313167371
Atomization free energy at 298.15 K (kcal/mol): -1852.5872905921