Molecule SMILES: CC1OC(C)(C=O)C1=O
Rotational constants A, B, C (GHz): 2.43619, 1.26917, 1.21818
Dipole moment mu (Debye): 2.9747
Isotropic polarizability alpha (Bohr^3): 70.86
HOMO energy (Hartree): -0.2535
LUMO energy (Hartree): -0.0615
HOMO-LUMO gap (Hartree): 0.192
Electronic spatial extent r2 (Bohr^2): 1143.9503
Zero-point vibrational energy (Hartree): 0.13149
Internal energy at 0 K (Hartree): -458.976275
Internal energy at 298.15 K (Hartree): -458.966678
Enthalpy at 298.15 K (Hartree): -458.965734
Free energy at 298.15 K (Hartree): -459.011028
Heat capacity at 298.15 K (cal/mol K): 33.692
Atomization energy at 0 K (kcal/mol): -1694.0998524981
Atomization energy at 298.15 K (kcal/mol): -1703.186810327
Atomization enthalpy at 298.15 K (kcal/mol): -1712.669726335
Atomization free energy at 298.15 K (kcal/mol): -1579.5116890261