Molecule SMILES: CC12OC3C1OC(=O)C23
Rotational constants A, B, C (GHz): 3.18705, 1.56598, 1.41473
Dipole moment mu (Debye): 2.5552
Isotropic polarizability alpha (Bohr^3): 64.44
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): -0.0111
HOMO-LUMO gap (Hartree): 0.2408
Electronic spatial extent r2 (Bohr^2): 938.3761
Zero-point vibrational energy (Hartree): 0.112274
Internal energy at 0 K (Hartree): -457.737894
Internal energy at 298.15 K (Hartree): -457.730996
Enthalpy at 298.15 K (Hartree): -457.730052
Free energy at 298.15 K (Hartree): -457.769115
Heat capacity at 298.15 K (cal/mol K): 27.103
Atomization energy at 0 K (kcal/mol): -1544.8562494831
Atomization energy at 298.15 K (kcal/mol): -1553.859748615
Atomization enthalpy at 298.15 K (kcal/mol): -1562.156672613
Atomization free energy at 298.15 K (kcal/mol): -1441.422685995