Molecule SMILES: CC12OC3C1C(O)C23O
Rotational constants A, B, C (GHz): 2.23991, 1.75422, 1.56135
Dipole moment mu (Debye): 3.3333
Isotropic polarizability alpha (Bohr^3): 67.9
HOMO energy (Hartree): -0.224
LUMO energy (Hartree): 0.0611
HOMO-LUMO gap (Hartree): 0.2851
Electronic spatial extent r2 (Bohr^2): 959.7354
Zero-point vibrational energy (Hartree): 0.133371
Internal energy at 0 K (Hartree): -458.869287
Internal energy at 298.15 K (Hartree): -458.860901
Enthalpy at 298.15 K (Hartree): -458.859956
Free energy at 298.15 K (Hartree): -458.901623
Heat capacity at 298.15 K (cal/mol K): 32.461
Atomization energy at 0 K (kcal/mol): -1626.9639196061
Atomization energy at 298.15 K (kcal/mol): -1636.810790834
Atomization enthalpy at 298.15 K (kcal/mol): -1646.293079333
Atomization free energy at 298.15 K (kcal/mol): -1510.8590668811