Molecule SMILES: CC(O)C(C)C(=O)C=O
Rotational constants A, B, C (GHz): 2.00472, 1.39684, 1.02349
Dipole moment mu (Debye): 2.0158
Isotropic polarizability alpha (Bohr^3): 72.6
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): -0.0954
HOMO-LUMO gap (Hartree): 0.155
Electronic spatial extent r2 (Bohr^2): 1243.8825
Zero-point vibrational energy (Hartree): 0.155125
Internal energy at 0 K (Hartree): -460.18577
Internal energy at 298.15 K (Hartree): -460.17523
Enthalpy at 298.15 K (Hartree): -460.174285
Free energy at 298.15 K (Hartree): -460.221852
Heat capacity at 298.15 K (cal/mol K): 36.983
Atomization energy at 0 K (kcal/mol): -1825.2172305391
Atomization energy at 298.15 K (kcal/mol): -1835.4895528691
Atomization enthalpy at 298.15 K (kcal/mol): -1846.157833378
Atomization free energy at 298.15 K (kcal/mol): -1698.0920647561