Molecule SMILES: O=CC12C3OC1C(=O)C23
Rotational constants A, B, C (GHz): 2.80658, 1.5018, 1.25778
Dipole moment mu (Debye): 3.5233
Isotropic polarizability alpha (Bohr^3): 64.47
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): -0.0584
HOMO-LUMO gap (Hartree): 0.1906
Electronic spatial extent r2 (Bohr^2): 979.7107
Zero-point vibrational energy (Hartree): 0.087794
Internal energy at 0 K (Hartree): -456.508342
Internal energy at 298.15 K (Hartree): -456.501302
Enthalpy at 298.15 K (Hartree): -456.500358
Free energy at 298.15 K (Hartree): -456.540392
Heat capacity at 298.15 K (cal/mol K): 25.978
Atomization energy at 0 K (kcal/mol): -1401.1529234291
Atomization energy at 298.15 K (kcal/mol): -1408.290210795
Atomization enthalpy at 298.15 K (kcal/mol): -1415.401142783
Atomization free energy at 298.15 K (kcal/mol): -1311.610526674