Molecule SMILES: OCC1C2CC(=O)C1O2
Rotational constants A, B, C (GHz): 2.41902, 1.48021, 1.20028
Dipole moment mu (Debye): 1.8685
Isotropic polarizability alpha (Bohr^3): 67.04
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): -0.027
HOMO-LUMO gap (Hartree): 0.2107
Electronic spatial extent r2 (Bohr^2): 1072.6546
Zero-point vibrational energy (Hartree): 0.136062
Internal energy at 0 K (Hartree): -458.940139
Internal energy at 298.15 K (Hartree): -458.932239
Enthalpy at 298.15 K (Hartree): -458.931295
Free energy at 298.15 K (Hartree): -458.973144
Heat capacity at 298.15 K (cal/mol K): 29.892
Atomization energy at 0 K (kcal/mol): -1671.4241872741
Atomization energy at 298.15 K (kcal/mol): -1681.576027876
Atomization enthalpy at 298.15 K (kcal/mol): -1691.058943884
Atomization free energy at 298.15 K (kcal/mol): -1555.73913807