Molecule SMILES: OC1C=CC2OC(=O)C12
Rotational constants A, B, C (GHz): 2.39672, 2.03952, 1.30146
Dipole moment mu (Debye): 3.8098
Isotropic polarizability alpha (Bohr^3): 64.69
HOMO energy (Hartree): -0.2788
LUMO energy (Hartree): -0.0234
HOMO-LUMO gap (Hartree): 0.2554
Electronic spatial extent r2 (Bohr^2): 938.6576
Zero-point vibrational energy (Hartree): 0.113909
Internal energy at 0 K (Hartree): -457.791342
Internal energy at 298.15 K (Hartree): -457.784219
Enthalpy at 298.15 K (Hartree): -457.783275
Free energy at 298.15 K (Hartree): -457.823031
Heat capacity at 298.15 K (cal/mol K): 27.371
Atomization energy at 0 K (kcal/mol): -1578.3953505151
Atomization energy at 298.15 K (kcal/mol): -1587.257660122
Atomization enthalpy at 298.15 K (kcal/mol): -1595.55458412
Atomization free energy at 298.15 K (kcal/mol): -1475.2554612391