Molecule SMILES: CC(CC=O)OC=O
Rotational constants A, B, C (GHz): 2.88484, 1.20439, 0.90011
Dipole moment mu (Debye): 3.517
Isotropic polarizability alpha (Bohr^3): 63.33
HOMO energy (Hartree): -0.2598
LUMO energy (Hartree): -0.0353
HOMO-LUMO gap (Hartree): 0.2245
Electronic spatial extent r2 (Bohr^2): 1232.0311
Zero-point vibrational energy (Hartree): 0.126875
Internal energy at 0 K (Hartree): -420.910174
Internal energy at 298.15 K (Hartree): -420.901015
Enthalpy at 298.15 K (Hartree): -420.900071
Free energy at 298.15 K (Hartree): -420.945689
Heat capacity at 298.15 K (cal/mol K): 30.45
Atomization energy at 0 K (kcal/mol): -1556.468931037
Atomization energy at 298.15 K (kcal/mol): -1564.941557555
Atomization enthalpy at 298.15 K (kcal/mol): -1573.8321050671
Atomization free energy at 298.15 K (kcal/mol): -1451.4860478281