Molecule SMILES: COC(CC=O)C(C)=O
Rotational constants A, B, C (GHz): 2.15198, 1.08602, 0.7848
Dipole moment mu (Debye): 1.8678
Isotropic polarizability alpha (Bohr^3): 74.03
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): -0.0306
HOMO-LUMO gap (Hartree): 0.2095
Electronic spatial extent r2 (Bohr^2): 1457.6449
Zero-point vibrational energy (Hartree): 0.154141
Internal energy at 0 K (Hartree): -460.175881
Internal energy at 298.15 K (Hartree): -460.165022
Enthalpy at 298.15 K (Hartree): -460.164078
Free energy at 298.15 K (Hartree): -460.21333
Heat capacity at 298.15 K (cal/mol K): 36.42
Atomization energy at 0 K (kcal/mol): -1819.0117940381
Atomization energy at 298.15 K (kcal/mol): -1829.0839409971
Atomization enthalpy at 298.15 K (kcal/mol): -1839.7528490151
Atomization free energy at 298.15 K (kcal/mol): -1692.744433058