Molecule SMILES: CC12CC(CC1CO)O2
Rotational constants A, B, C (GHz): 2.64851, 1.37308, 1.09612
Dipole moment mu (Debye): 2.6501
Isotropic polarizability alpha (Bohr^3): 77.8
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): 0.074
HOMO-LUMO gap (Hartree): 0.3139
Electronic spatial extent r2 (Bohr^2): 1178.9886
Zero-point vibrational energy (Hartree): 0.182706
Internal energy at 0 K (Hartree): -424.207495
Internal energy at 298.15 K (Hartree): -424.198778
Enthalpy at 298.15 K (Hartree): -424.197834
Free energy at 298.15 K (Hartree): -424.240613
Heat capacity at 298.15 K (cal/mol K): 33.998
Atomization energy at 0 K (kcal/mol): -1975.1830964131
Atomization energy at 298.15 K (kcal/mol): -1988.3771006471
Atomization enthalpy at 298.15 K (kcal/mol): -2000.232000675
Atomization free energy at 298.15 K (kcal/mol): -1833.0830558541