Molecule SMILES: C(C(=O)C=O)O
Rotational constants A, B, C (GHz): 10.18019, 2.11712, 1.7719
Dipole moment mu (Debye): 5.1353
Isotropic polarizability alpha (Bohr^3): 41.26
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): -0.0953
HOMO-LUMO gap (Hartree): 0.1563
Electronic spatial extent r2 (Bohr^2): 627.7041
Zero-point vibrational energy (Hartree): 0.069653
Internal energy at 0 K (Hartree): -342.297848
Internal energy at 298.15 K (Hartree): -342.291172
Enthalpy at 298.15 K (Hartree): -342.290228
Free energy at 298.15 K (Hartree): -342.328622
Heat capacity at 298.15 K (cal/mol K): 21.411
Atomization energy at 0 K (kcal/mol): -980.610196827
Atomization energy at 298.15 K (kcal/mol): -985.30835671
Atomization enthalpy at 298.15 K (kcal/mol): -990.64218321
Atomization free energy at 298.15 K (kcal/mol): -917.648453803