Molecule SMILES: OC1C2COC(C=O)C12
Rotational constants A, B, C (GHz): 2.58836, 1.67689, 1.41577
Dipole moment mu (Debye): 4.1019
Isotropic polarizability alpha (Bohr^3): 68.01
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): -0.0391
HOMO-LUMO gap (Hartree): 0.2041
Electronic spatial extent r2 (Bohr^2): 968.2563
Zero-point vibrational energy (Hartree): 0.135619
Internal energy at 0 K (Hartree): -458.948569
Internal energy at 298.15 K (Hartree): -458.94052
Enthalpy at 298.15 K (Hartree): -458.939576
Free energy at 298.15 K (Hartree): -458.981767
Heat capacity at 298.15 K (cal/mol K): 29.898
Atomization energy at 0 K (kcal/mol): -1676.7140881441
Atomization energy at 298.15 K (kcal/mol): -1686.772429905
Atomization enthalpy at 298.15 K (kcal/mol): -1696.255345913
Atomization free energy at 298.15 K (kcal/mol): -1561.150148177