Molecule SMILES: OC12CC(=O)C1C1OC21
Rotational constants A, B, C (GHz): 2.50048, 1.85997, 1.36663
Dipole moment mu (Debye): 3.743
Isotropic polarizability alpha (Bohr^3): 64.18
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): -0.0258
HOMO-LUMO gap (Hartree): 0.2119
Electronic spatial extent r2 (Bohr^2): 933.0157
Zero-point vibrational energy (Hartree): 0.110446
Internal energy at 0 K (Hartree): -457.705445
Internal energy at 298.15 K (Hartree): -457.698041
Enthalpy at 298.15 K (Hartree): -457.697097
Free energy at 298.15 K (Hartree): -457.73718
Heat capacity at 298.15 K (cal/mol K): 29.015
Atomization energy at 0 K (kcal/mol): -1524.4942099421
Atomization energy at 298.15 K (kcal/mol): -1533.18018952
Atomization enthalpy at 298.15 K (kcal/mol): -1541.477113518
Atomization free energy at 298.15 K (kcal/mol): -1421.38318608