Molecule SMILES: C1CCOC(=O)C(=O)C1
Rotational constants A, B, C (GHz): 2.28728, 1.73611, 1.13376
Dipole moment mu (Debye): 5.8234
Isotropic polarizability alpha (Bohr^3): 68.99
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): -0.0617
HOMO-LUMO gap (Hartree): 0.188
Electronic spatial extent r2 (Bohr^2): 1073.1083
Zero-point vibrational energy (Hartree): 0.136599
Internal energy at 0 K (Hartree): -459.004025
Internal energy at 298.15 K (Hartree): -458.995833
Enthalpy at 298.15 K (Hartree): -458.994889
Free energy at 298.15 K (Hartree): -459.037387
Heat capacity at 298.15 K (cal/mol K): 30.012
Atomization energy at 0 K (kcal/mol): -1711.5132272481
Atomization energy at 298.15 K (kcal/mol): -1721.4818352221
Atomization enthalpy at 298.15 K (kcal/mol): -1730.9647512301
Atomization free energy at 298.15 K (kcal/mol): -1596.0521987571