Molecule SMILES: CC12CC3(O)C1OC23
Rotational constants A, B, C (GHz): 3.92507, 2.07192, 1.624
Dipole moment mu (Debye): 2.8171
Isotropic polarizability alpha (Bohr^3): 64.56
HOMO energy (Hartree): -0.2281
LUMO energy (Hartree): 0.0727
HOMO-LUMO gap (Hartree): 0.3008
Electronic spatial extent r2 (Bohr^2): 812.3408
Zero-point vibrational energy (Hartree): 0.128944
Internal energy at 0 K (Hartree): -383.648051
Internal energy at 298.15 K (Hartree): -383.64094
Enthalpy at 298.15 K (Hartree): -383.639996
Free energy at 298.15 K (Hartree): -383.678789
Heat capacity at 298.15 K (cal/mol K): 27.975
Atomization energy at 0 K (kcal/mol): -1528.6602421931
Atomization energy at 298.15 K (kcal/mol): -1538.418634652
Atomization enthalpy at 298.15 K (kcal/mol): -1547.309182164
Atomization free energy at 298.15 K (kcal/mol): -1420.935772163