Molecule SMILES: OCC(=O)C1CO1
Rotational constants A, B, C (GHz): 5.43562, 1.81182, 1.50682
Dipole moment mu (Debye): 2.7472
Isotropic polarizability alpha (Bohr^3): 50.95
HOMO energy (Hartree): -0.2697
LUMO energy (Hartree): -0.0424
HOMO-LUMO gap (Hartree): 0.2272
Electronic spatial extent r2 (Bohr^2): 783.9437
Zero-point vibrational energy (Hartree): 0.099946
Internal energy at 0 K (Hartree): -381.573048
Internal energy at 298.15 K (Hartree): -381.566008
Enthalpy at 298.15 K (Hartree): -381.565063
Free energy at 298.15 K (Hartree): -381.60446
Heat capacity at 298.15 K (cal/mol K): 24.51
Atomization energy at 0 K (kcal/mol): -1249.110002765
Atomization energy at 298.15 K (kcal/mol): -1256.246035113
Atomization enthalpy at 298.15 K (kcal/mol): -1263.35759461
Atomization free energy at 298.15 K (kcal/mol): -1164.0505303061