Molecule SMILES: CC1OC(=O)C2C(O)C12
Rotational constants A, B, C (GHz): 2.34591, 1.71745, 1.35021
Dipole moment mu (Debye): 4.0902
Isotropic polarizability alpha (Bohr^3): 67.9
HOMO energy (Hartree): -0.2596
LUMO energy (Hartree): -0.0016
HOMO-LUMO gap (Hartree): 0.258
Electronic spatial extent r2 (Bohr^2): 1004.0609
Zero-point vibrational energy (Hartree): 0.136212
Internal energy at 0 K (Hartree): -458.992278
Internal energy at 298.15 K (Hartree): -458.984357
Enthalpy at 298.15 K (Hartree): -458.983413
Free energy at 298.15 K (Hartree): -459.024509
Heat capacity at 298.15 K (cal/mol K): 30.614
Atomization energy at 0 K (kcal/mol): -1704.1418790251
Atomization energy at 298.15 K (kcal/mol): -1714.280541938
Atomization enthalpy at 298.15 K (kcal/mol): -1723.763457946
Atomization free energy at 298.15 K (kcal/mol): -1587.971137855