Molecule SMILES: CC12OC3(CO)C1OC23
Rotational constants A, B, C (GHz): 3.19804, 1.36803, 1.13353
Dipole moment mu (Debye): 1.7625
Isotropic polarizability alpha (Bohr^3): 68.38
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): 0.049
HOMO-LUMO gap (Hartree): 0.292
Electronic spatial extent r2 (Bohr^2): 1100.5108
Zero-point vibrational energy (Hartree): 0.133179
Internal energy at 0 K (Hartree): -458.848616
Internal energy at 298.15 K (Hartree): -458.84033
Enthalpy at 298.15 K (Hartree): -458.839386
Free energy at 298.15 K (Hartree): -458.881473
Heat capacity at 298.15 K (cal/mol K): 31.443
Atomization energy at 0 K (kcal/mol): -1613.9926810671
Atomization energy at 298.15 K (kcal/mol): -1623.902303195
Atomization enthalpy at 298.15 K (kcal/mol): -1633.385219203
Atomization free energy at 298.15 K (kcal/mol): -1498.2147605311