Molecule SMILES: OCC(CC=O)C=O
Rotational constants A, B, C (GHz): 3.06409, 1.31983, 1.10054
Dipole moment mu (Debye): 3.3591
Isotropic polarizability alpha (Bohr^3): 61.66
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): -0.0269
HOMO-LUMO gap (Hartree): 0.2247
Electronic spatial extent r2 (Bohr^2): 1091.9366
Zero-point vibrational energy (Hartree): 0.126954
Internal energy at 0 K (Hartree): -420.887053
Internal energy at 298.15 K (Hartree): -420.877884
Enthalpy at 298.15 K (Hartree): -420.876939
Free energy at 298.15 K (Hartree): -420.922005
Heat capacity at 298.15 K (cal/mol K): 30.76
Atomization energy at 0 K (kcal/mol): -1541.960295448
Atomization energy at 298.15 K (kcal/mol): -1550.426646876
Atomization enthalpy at 298.15 K (kcal/mol): -1559.316566879
Atomization free energy at 298.15 K (kcal/mol): -1436.6241246721