Molecule SMILES: CC(=O)C1(CO1)C=O
Rotational constants A, B, C (GHz): 2.54306, 2.31701, 1.33114
Dipole moment mu (Debye): 1.6486
Isotropic polarizability alpha (Bohr^3): 59.32
HOMO energy (Hartree): -0.2591
LUMO energy (Hartree): -0.0551
HOMO-LUMO gap (Hartree): 0.204
Electronic spatial extent r2 (Bohr^2): 887.6272
Zero-point vibrational energy (Hartree): 0.103397
Internal energy at 0 K (Hartree): -419.674608
Internal energy at 298.15 K (Hartree): -419.666407
Enthalpy at 298.15 K (Hartree): -419.665463
Free energy at 298.15 K (Hartree): -419.708499
Heat capacity at 298.15 K (cal/mol K): 28.364
Atomization energy at 0 K (kcal/mol): -1408.991765857
Atomization energy at 298.15 K (kcal/mol): -1416.2884405091
Atomization enthalpy at 298.15 K (kcal/mol): -1423.992996011
Atomization free energy at 298.15 K (kcal/mol): -1316.360769804