Molecule SMILES: CC12CC(O1)C1CC2O1
Rotational constants A, B, C (GHz): 2.84888, 1.86061, 1.65835
Dipole moment mu (Debye): 2.7996
Isotropic polarizability alpha (Bohr^3): 73.49
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): 0.0568
HOMO-LUMO gap (Hartree): 0.2897
Electronic spatial extent r2 (Bohr^2): 915.3297
Zero-point vibrational energy (Hartree): 0.161156
Internal energy at 0 K (Hartree): -422.958017
Internal energy at 298.15 K (Hartree): -422.951261
Enthalpy at 298.15 K (Hartree): -422.950317
Free energy at 298.15 K (Hartree): -422.988661
Heat capacity at 298.15 K (cal/mol K): 28.847
Atomization energy at 0 K (kcal/mol): -1818.9760260251
Atomization energy at 298.15 K (kcal/mol): -1831.62346992
Atomization enthalpy at 298.15 K (kcal/mol): -1842.292377938
Atomization free energy at 298.15 K (kcal/mol): -1688.694489972