Molecule SMILES: CC12COC1(C=O)C2O
Rotational constants A, B, C (GHz): 2.1362, 1.55132, 1.2384
Dipole moment mu (Debye): 3.8911
Isotropic polarizability alpha (Bohr^3): 71.67
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): -0.0287
HOMO-LUMO gap (Hartree): 0.2056
Electronic spatial extent r2 (Bohr^2): 1083.9813
Zero-point vibrational energy (Hartree): 0.133337
Internal energy at 0 K (Hartree): -458.920725
Internal energy at 298.15 K (Hartree): -458.911895
Enthalpy at 298.15 K (Hartree): -458.91095
Free energy at 298.15 K (Hartree): -458.954013
Heat capacity at 298.15 K (cal/mol K): 32.597
Atomization energy at 0 K (kcal/mol): -1659.2417275481
Atomization energy at 298.15 K (kcal/mol): -1668.80998478
Atomization enthalpy at 298.15 K (kcal/mol): -1678.292273279
Atomization free energy at 298.15 K (kcal/mol): -1543.734263391