Molecule SMILES: OC1C2C3OC(C23)C1=O
Rotational constants A, B, C (GHz): 2.73012, 1.93836, 1.47809
Dipole moment mu (Debye): 3.3269
Isotropic polarizability alpha (Bohr^3): 63.75
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): -0.0352
HOMO-LUMO gap (Hartree): 0.2029
Electronic spatial extent r2 (Bohr^2): 885.0147
Zero-point vibrational energy (Hartree): 0.113007
Internal energy at 0 K (Hartree): -457.724701
Internal energy at 298.15 K (Hartree): -457.717784
Enthalpy at 298.15 K (Hartree): -457.71684
Free energy at 298.15 K (Hartree): -457.75615
Heat capacity at 298.15 K (cal/mol K): 27.029
Atomization energy at 0 K (kcal/mol): -1536.5775232461
Atomization energy at 298.15 K (kcal/mol): -1545.569099707
Atomization enthalpy at 298.15 K (kcal/mol): -1553.866023705
Atomization free energy at 298.15 K (kcal/mol): -1433.28703181