Molecule SMILES: C1OC1C12CC(C1)O2
Rotational constants A, B, C (GHz): 4.86112, 1.60817, 1.56034
Dipole moment mu (Debye): 2.4904
Isotropic polarizability alpha (Bohr^3): 64.9
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): 0.0802
HOMO-LUMO gap (Hartree): 0.3202
Electronic spatial extent r2 (Bohr^2): 862.6727
Zero-point vibrational energy (Hartree): 0.130246
Internal energy at 0 K (Hartree): -383.641314
Internal energy at 298.15 K (Hartree): -383.634605
Enthalpy at 298.15 K (Hartree): -383.63366
Free energy at 298.15 K (Hartree): -383.672611
Heat capacity at 298.15 K (cal/mol K): 25.688
Atomization energy at 0 K (kcal/mol): -1524.4327140601
Atomization energy at 298.15 K (kcal/mol): -1534.443365137
Atomization enthalpy at 298.15 K (kcal/mol): -1543.33328514
Atomization free energy at 298.15 K (kcal/mol): -1417.059021561