Molecule SMILES: C(C(=O)C=O)OC=O
Rotational constants A, B, C (GHz): 7.01391, 0.97565, 0.8838
Dipole moment mu (Debye): 4.9798
Isotropic polarizability alpha (Bohr^3): 53.53
HOMO energy (Hartree): -0.2723
LUMO energy (Hartree): -0.119
HOMO-LUMO gap (Hartree): 0.1533
Electronic spatial extent r2 (Bohr^2): 1183.576
Zero-point vibrational energy (Hartree): 0.079754
Internal energy at 0 K (Hartree): -455.630383
Internal energy at 298.15 K (Hartree): -455.622102
Enthalpy at 298.15 K (Hartree): -455.621158
Free energy at 298.15 K (Hartree): -455.66457
Heat capacity at 298.15 K (cal/mol K): 26.643
Atomization energy at 0 K (kcal/mol): -1244.9069474831
Atomization energy at 298.15 K (kcal/mol): -1250.3756884181
Atomization enthalpy at 298.15 K (kcal/mol): -1256.89425191
Atomization free energy at 298.15 K (kcal/mol): -1165.5766321941