Molecule SMILES: CC12OC3C1OC23CO
Rotational constants A, B, C (GHz): 2.87941, 1.3614, 1.30852
Dipole moment mu (Debye): 1.6623
Isotropic polarizability alpha (Bohr^3): 68.05
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): 0.0482
HOMO-LUMO gap (Hartree): 0.2903
Electronic spatial extent r2 (Bohr^2): 1056.2069
Zero-point vibrational energy (Hartree): 0.133157
Internal energy at 0 K (Hartree): -458.848409
Internal energy at 298.15 K (Hartree): -458.840089
Enthalpy at 298.15 K (Hartree): -458.839145
Free energy at 298.15 K (Hartree): -458.881349
Heat capacity at 298.15 K (cal/mol K): 31.435
Atomization energy at 0 K (kcal/mol): -1613.8627867041
Atomization energy at 298.15 K (kcal/mol): -1623.7510735261
Atomization enthalpy at 298.15 K (kcal/mol): -1633.233989534
Atomization free energy at 298.15 K (kcal/mol): -1498.1369494151