Molecule SMILES: CC(=O)C(=O)C
Rotational constants A, B, C (GHz): 5.28135, 3.3693, 2.10993
Dipole moment mu (Debye): 0.0005
Isotropic polarizability alpha (Bohr^3): 47.03
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): -0.0826
HOMO-LUMO gap (Hartree): 0.1582
Electronic spatial extent r2 (Bohr^2): 581.337
Zero-point vibrational energy (Hartree): 0.092927
Internal energy at 0 K (Hartree): -306.406578
Internal energy at 298.15 K (Hartree): -306.399338
Enthalpy at 298.15 K (Hartree): -306.398393
Free energy at 298.15 K (Hartree): -306.43831
Heat capacity at 298.15 K (cal/mol K): 23.569
Atomization energy at 0 K (kcal/mol): -1185.1724832461
Atomization energy at 298.15 K (kcal/mol): -1191.29446105
Atomization enthalpy at 298.15 K (kcal/mol): -1197.813652051
Atomization free energy at 298.15 K (kcal/mol): -1109.696955744