Molecule SMILES: CC12CC1OCC(O)C2
Rotational constants A, B, C (GHz): 2.62226, 1.4754, 1.30381
Dipole moment mu (Debye): 1.8632
Isotropic polarizability alpha (Bohr^3): 77.53
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): 0.0822
HOMO-LUMO gap (Hartree): 0.3306
Electronic spatial extent r2 (Bohr^2): 1093.9346
Zero-point vibrational energy (Hartree): 0.183413
Internal energy at 0 K (Hartree): -424.217775
Internal energy at 298.15 K (Hartree): -424.209342
Enthalpy at 298.15 K (Hartree): -424.208398
Free energy at 298.15 K (Hartree): -424.250193
Heat capacity at 298.15 K (cal/mol K): 33.892
Atomization energy at 0 K (kcal/mol): -1981.6338889331
Atomization energy at 298.15 K (kcal/mol): -1995.006105723
Atomization enthalpy at 298.15 K (kcal/mol): -2006.861005751
Atomization free energy at 298.15 K (kcal/mol): -1839.0945920741