Molecule SMILES: O=C1CC2OC3(CC3)C12
Rotational constants A, B, C (GHz): 2.9571, 1.5452, 1.20156
Dipole moment mu (Debye): 1.8637
Isotropic polarizability alpha (Bohr^3): 72.87
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): -0.028
HOMO-LUMO gap (Hartree): 0.2098
Electronic spatial extent r2 (Bohr^2): 1042.8509
Zero-point vibrational energy (Hartree): 0.134775
Internal energy at 0 K (Hartree): -421.791173
Internal energy at 298.15 K (Hartree): -421.783593
Enthalpy at 298.15 K (Hartree): -421.782649
Free energy at 298.15 K (Hartree): -421.823524
Heat capacity at 298.15 K (cal/mol K): 29.527
Atomization energy at 0 K (kcal/mol): -1714.6225343431
Atomization energy at 298.15 K (kcal/mol): -1724.975805334
Atomization enthalpy at 298.15 K (kcal/mol): -1734.458721342
Atomization free energy at 298.15 K (kcal/mol): -1598.7831179251