Molecule SMILES: O=C1CC23OCC2CC13
Rotational constants A, B, C (GHz): 3.69476, 1.44774, 1.19517
Dipole moment mu (Debye): 2.5356
Isotropic polarizability alpha (Bohr^3): 72.09
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): -0.0283
HOMO-LUMO gap (Hartree): 0.2068
Electronic spatial extent r2 (Bohr^2): 1024.0426
Zero-point vibrational energy (Hartree): 0.135986
Internal energy at 0 K (Hartree): -421.788518
Internal energy at 298.15 K (Hartree): -421.781357
Enthalpy at 298.15 K (Hartree): -421.780413
Free energy at 298.15 K (Hartree): -421.820186
Heat capacity at 298.15 K (cal/mol K): 28.303
Atomization energy at 0 K (kcal/mol): -1712.9564979481
Atomization energy at 298.15 K (kcal/mol): -1723.5726952101
Atomization enthalpy at 298.15 K (kcal/mol): -1733.055611218
Atomization free energy at 298.15 K (kcal/mol): -1596.688492883