Molecule SMILES: CC(OCC=O)C(C)=O
Rotational constants A, B, C (GHz): 3.73346, 0.8094, 0.69673
Dipole moment mu (Debye): 1.8821
Isotropic polarizability alpha (Bohr^3): 73.1
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): -0.0369
HOMO-LUMO gap (Hartree): 0.2116
Electronic spatial extent r2 (Bohr^2): 1577.7484
Zero-point vibrational energy (Hartree): 0.153731
Internal energy at 0 K (Hartree): -460.178647
Internal energy at 298.15 K (Hartree): -460.167966
Enthalpy at 298.15 K (Hartree): -460.167022
Free energy at 298.15 K (Hartree): -460.216325
Heat capacity at 298.15 K (cal/mol K): 36.525
Atomization energy at 0 K (kcal/mol): -1820.7474839321
Atomization energy at 298.15 K (kcal/mol): -1830.931327493
Atomization enthalpy at 298.15 K (kcal/mol): -1841.600235511
Atomization free energy at 298.15 K (kcal/mol): -1694.6238225131