Molecule SMILES: CC(C=O)C(=O)CC=O
Rotational constants A, B, C (GHz): 1.92342, 1.33804, 1.11757
Dipole moment mu (Debye): 0.5967
Isotropic polarizability alpha (Bohr^3): 70.45
HOMO energy (Hartree): -0.254
LUMO energy (Hartree): -0.0398
HOMO-LUMO gap (Hartree): 0.2141
Electronic spatial extent r2 (Bohr^2): 1199.8339
Zero-point vibrational energy (Hartree): 0.130806
Internal energy at 0 K (Hartree): -458.999646
Internal energy at 298.15 K (Hartree): -458.989517
Enthalpy at 298.15 K (Hartree): -458.988573
Free energy at 298.15 K (Hartree): -459.036389
Heat capacity at 298.15 K (cal/mol K): 34.005
Atomization energy at 0 K (kcal/mol): -1708.7653653371
Atomization energy at 298.15 K (kcal/mol): -1717.5184883781
Atomization enthalpy at 298.15 K (kcal/mol): -1727.001404386
Atomization free energy at 298.15 K (kcal/mol): -1595.4259447751