Molecule SMILES: OC12C3CC(=O)C1OC23
Rotational constants A, B, C (GHz): 2.86459, 1.5578, 1.50286
Dipole moment mu (Debye): 3.373
Isotropic polarizability alpha (Bohr^3): 64.2
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): -0.0275
HOMO-LUMO gap (Hartree): 0.2139
Electronic spatial extent r2 (Bohr^2): 928.7997
Zero-point vibrational energy (Hartree): 0.112658
Internal energy at 0 K (Hartree): -457.730124
Internal energy at 298.15 K (Hartree): -457.723184
Enthalpy at 298.15 K (Hartree): -457.722239
Free energy at 298.15 K (Hartree): -457.7614
Heat capacity at 298.15 K (cal/mol K): 27.626
Atomization energy at 0 K (kcal/mol): -1539.9805045531
Atomization energy at 298.15 K (kcal/mol): -1548.9576483071
Atomization enthalpy at 298.15 K (kcal/mol): -1557.2539447961
Atomization free energy at 298.15 K (kcal/mol): -1436.5814540601