Molecule SMILES: COC(CO)C=O
Rotational constants A, B, C (GHz): 2.79435, 2.42802, 1.49487
Dipole moment mu (Debye): 3.2632
Isotropic polarizability alpha (Bohr^3): 54.01
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): -0.0337
HOMO-LUMO gap (Hartree): 0.2134
Electronic spatial extent r2 (Bohr^2): 828.2977
Zero-point vibrational energy (Hartree): 0.12219
Internal energy at 0 K (Hartree): -382.776658
Internal energy at 298.15 K (Hartree): -382.768333
Enthalpy at 298.15 K (Hartree): -382.767389
Free energy at 298.15 K (Hartree): -382.809889
Heat capacity at 298.15 K (cal/mol K): 27.921
Atomization energy at 0 K (kcal/mol): -1376.534490341
Atomization energy at 298.15 K (kcal/mol): -1384.641279112
Atomization enthalpy at 298.15 K (kcal/mol): -1392.939458128
Atomization free energy at 298.15 K (kcal/mol): -1279.2454949811