Molecule SMILES: O=C1OCC2(CO2)C1=O
Rotational constants A, B, C (GHz): 3.1194, 1.52781, 1.10897
Dipole moment mu (Debye): 4.8789
Isotropic polarizability alpha (Bohr^3): 59.54
HOMO energy (Hartree): -0.2606
LUMO energy (Hartree): -0.1014
HOMO-LUMO gap (Hartree): 0.1592
Electronic spatial extent r2 (Bohr^2): 1013.5264
Zero-point vibrational energy (Hartree): 0.088461
Internal energy at 0 K (Hartree): -493.712284
Internal energy at 298.15 K (Hartree): -493.704866
Enthalpy at 298.15 K (Hartree): -493.703922
Free energy at 298.15 K (Hartree): -493.744918
Heat capacity at 298.15 K (cal/mol K): 26.645
Atomization energy at 0 K (kcal/mol): -1392.4525111441
Atomization energy at 298.15 K (kcal/mol): -1399.3519725991
Atomization enthalpy at 298.15 K (kcal/mol): -1406.462904587
Atomization free energy at 298.15 K (kcal/mol): -1303.0205559731