Molecule SMILES: CC(C1CO1)C(C)=O
Rotational constants A, B, C (GHz): 3.31801, 1.35087, 1.20606
Dipole moment mu (Debye): 2.408
Isotropic polarizability alpha (Bohr^3): 68.02
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): -0.0174
HOMO-LUMO gap (Hartree): 0.2268
Electronic spatial extent r2 (Bohr^2): 1080.478
Zero-point vibrational energy (Hartree): 0.150839
Internal energy at 0 K (Hartree): -384.940224
Internal energy at 298.15 K (Hartree): -384.931034
Enthalpy at 298.15 K (Hartree): -384.930089
Free energy at 298.15 K (Hartree): -384.975424
Heat capacity at 298.15 K (cal/mol K): 31.951
Atomization energy at 0 K (kcal/mol): -1711.6588093361
Atomization energy at 298.15 K (kcal/mol): -1721.8897160721
Atomization enthalpy at 298.15 K (kcal/mol): -1731.965628085
Atomization free energy at 298.15 K (kcal/mol): -1593.363322692