Molecule SMILES: COC(=O)C(=O)OC
Rotational constants A, B, C (GHz): 5.34092, 1.2404, 1.01955
Dipole moment mu (Debye): 0.0001
Isotropic polarizability alpha (Bohr^3): 56.02
HOMO energy (Hartree): -0.2662
LUMO energy (Hartree): -0.0556
HOMO-LUMO gap (Hartree): 0.2106
Electronic spatial extent r2 (Bohr^2): 1113.7615
Zero-point vibrational energy (Hartree): 0.104636
Internal energy at 0 K (Hartree): -456.861455
Internal energy at 298.15 K (Hartree): -456.852505
Enthalpy at 298.15 K (Hartree): -456.85156
Free energy at 298.15 K (Hartree): -456.896491
Heat capacity at 298.15 K (cal/mol K): 28.877
Atomization energy at 0 K (kcal/mol): -1389.564087217
Atomization energy at 298.15 K (kcal/mol): -1396.390130119
Atomization enthalpy at 298.15 K (kcal/mol): -1404.094058112
Atomization free energy at 298.15 K (kcal/mol): -1297.395565297