Molecule SMILES: CC(O)COC(=O)C=O
Rotational constants A, B, C (GHz): 3.74935, 0.86525, 0.81393
Dipole moment mu (Debye): 2.4538
Isotropic polarizability alpha (Bohr^3): 66.72
HOMO energy (Hartree): -0.2703
LUMO energy (Hartree): -0.0891
HOMO-LUMO gap (Hartree): 0.1812
Electronic spatial extent r2 (Bohr^2): 1443.8212
Zero-point vibrational energy (Hartree): 0.132646
Internal energy at 0 K (Hartree): -496.128606
Internal energy at 298.15 K (Hartree): -496.118761
Enthalpy at 298.15 K (Hartree): -496.117817
Free energy at 298.15 K (Hartree): -496.164237
Heat capacity at 298.15 K (cal/mol K): 34.148
Atomization energy at 0 K (kcal/mol): -1653.0130732141
Atomization energy at 298.15 K (kcal/mol): -1661.943781302
Atomization enthalpy at 298.15 K (kcal/mol): -1671.4266973101
Atomization free energy at 298.15 K (kcal/mol): -1538.719838972