Molecule SMILES: CC1(CO)C(O)C1C=O
Rotational constants A, B, C (GHz): 2.49729, 1.04643, 0.92035
Dipole moment mu (Debye): 1.896
Isotropic polarizability alpha (Bohr^3): 74.12
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): -0.0215
HOMO-LUMO gap (Hartree): 0.2215
Electronic spatial extent r2 (Bohr^2): 1336.9195
Zero-point vibrational energy (Hartree): 0.155945
Internal energy at 0 K (Hartree): -460.146723
Internal energy at 298.15 K (Hartree): -460.136453
Enthalpy at 298.15 K (Hartree): -460.135509
Free energy at 298.15 K (Hartree): -460.18205
Heat capacity at 298.15 K (cal/mol K): 36.822
Atomization energy at 0 K (kcal/mol): -1800.7148866161
Atomization energy at 298.15 K (kcal/mol): -1811.156636376
Atomization enthalpy at 298.15 K (kcal/mol): -1821.825544394
Atomization free energy at 298.15 K (kcal/mol): -1673.1159515381