Molecule SMILES: COCC(C)COC=O
Rotational constants A, B, C (GHz): 6.05767, 0.56232, 0.53574
Dipole moment mu (Debye): 4.7216
Isotropic polarizability alpha (Bohr^3): 78.09
HOMO energy (Hartree): -0.2654
LUMO energy (Hartree): 0.0083
HOMO-LUMO gap (Hartree): 0.2737
Electronic spatial extent r2 (Bohr^2): 2037.0028
Zero-point vibrational energy (Hartree): 0.179206
Internal energy at 0 K (Hartree): -461.375149
Internal energy at 298.15 K (Hartree): -461.364128
Enthalpy at 298.15 K (Hartree): -461.363183
Free energy at 298.15 K (Hartree): -461.413111
Heat capacity at 298.15 K (cal/mol K): 37.095
Atomization energy at 0 K (kcal/mol): -1943.7116375361
Atomization energy at 298.15 K (kcal/mol): -1955.459233525
Atomization enthalpy at 298.15 K (kcal/mol): -1967.313506044
Atomization free energy at 298.15 K (kcal/mol): -1804.395226901