Molecule SMILES: OC1C(CC=O)CC1=O
Rotational constants A, B, C (GHz): 2.82277, 1.03547, 0.89627
Dipole moment mu (Debye): 2.6907
Isotropic polarizability alpha (Bohr^3): 69.66
HOMO energy (Hartree): -0.2573
LUMO energy (Hartree): -0.0377
HOMO-LUMO gap (Hartree): 0.2196
Electronic spatial extent r2 (Bohr^2): 1302.2393
Zero-point vibrational energy (Hartree): 0.132824
Internal energy at 0 K (Hartree): -458.970276
Internal energy at 298.15 K (Hartree): -458.960911
Enthalpy at 298.15 K (Hartree): -458.959967
Free energy at 298.15 K (Hartree): -459.005939
Heat capacity at 298.15 K (cal/mol K): 32.645
Atomization energy at 0 K (kcal/mol): -1690.3354260071
Atomization energy at 298.15 K (kcal/mol): -1699.567965924
Atomization enthalpy at 298.15 K (kcal/mol): -1709.050881932
Atomization free energy at 298.15 K (kcal/mol): -1576.3182957251