Molecule SMILES: O=CC12OC3C1C(=O)C23
Rotational constants A, B, C (GHz): 3.30377, 1.44556, 1.15501
Dipole moment mu (Debye): 1.7883
Isotropic polarizability alpha (Bohr^3): 63.77
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): -0.0557
HOMO-LUMO gap (Hartree): 0.1954
Electronic spatial extent r2 (Bohr^2): 997.3078
Zero-point vibrational energy (Hartree): 0.086922
Internal energy at 0 K (Hartree): -456.479858
Internal energy at 298.15 K (Hartree): -456.472818
Enthalpy at 298.15 K (Hartree): -456.471873
Free energy at 298.15 K (Hartree): -456.511753
Heat capacity at 298.15 K (cal/mol K): 26.243
Atomization energy at 0 K (kcal/mol): -1383.2789570731
Atomization energy at 298.15 K (kcal/mol): -1390.4162444391
Atomization enthalpy at 298.15 K (kcal/mol): -1397.526548918
Atomization free energy at 298.15 K (kcal/mol): -1293.639296423