Molecule SMILES: OCC12CC(=O)CC1O2
Rotational constants A, B, C (GHz): 3.43989, 1.17075, 0.98337
Dipole moment mu (Debye): 2.8738
Isotropic polarizability alpha (Bohr^3): 67.86
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): -0.0231
HOMO-LUMO gap (Hartree): 0.2269
Electronic spatial extent r2 (Bohr^2): 1190.0827
Zero-point vibrational energy (Hartree): 0.134958
Internal energy at 0 K (Hartree): -458.973324
Internal energy at 298.15 K (Hartree): -458.965063
Enthalpy at 298.15 K (Hartree): -458.964119
Free energy at 298.15 K (Hartree): -459.006753
Heat capacity at 298.15 K (cal/mol K): 30.944
Atomization energy at 0 K (kcal/mol): -1692.2480734391
Atomization energy at 298.15 K (kcal/mol): -1702.173383292
Atomization enthalpy at 298.15 K (kcal/mol): -1711.6562993
Atomization free energy at 298.15 K (kcal/mol): -1576.8290880511