Molecule SMILES: O=COCC12CC1CO2
Rotational constants A, B, C (GHz): 3.96357, 0.96551, 0.88115
Dipole moment mu (Debye): 5.3419
Isotropic polarizability alpha (Bohr^3): 70.2
HOMO energy (Hartree): -0.2518
LUMO energy (Hartree): 0.0103
HOMO-LUMO gap (Hartree): 0.2621
Electronic spatial extent r2 (Bohr^2): 1318.1266
Zero-point vibrational energy (Hartree): 0.13469
Internal energy at 0 K (Hartree): -458.933631
Internal energy at 298.15 K (Hartree): -458.925192
Enthalpy at 298.15 K (Hartree): -458.924248
Free energy at 298.15 K (Hartree): -458.968051
Heat capacity at 298.15 K (cal/mol K): 30.178
Atomization energy at 0 K (kcal/mol): -1667.3403587021
Atomization energy at 298.15 K (kcal/mol): -1677.1539719531
Atomization enthalpy at 298.15 K (kcal/mol): -1686.636887961
Atomization free energy at 298.15 K (kcal/mol): -1552.543234733