Molecule SMILES: CC(CC=O)C1CO1
Rotational constants A, B, C (GHz): 4.54179, 1.04722, 0.9115
Dipole moment mu (Debye): 2.9231
Isotropic polarizability alpha (Bohr^3): 68.98
HOMO energy (Hartree): -0.2508
LUMO energy (Hartree): -0.0226
HOMO-LUMO gap (Hartree): 0.2283
Electronic spatial extent r2 (Bohr^2): 1249.0722
Zero-point vibrational energy (Hartree): 0.151068
Internal energy at 0 K (Hartree): -384.928868
Internal energy at 298.15 K (Hartree): -384.919886
Enthalpy at 298.15 K (Hartree): -384.918942
Free energy at 298.15 K (Hartree): -384.963505
Heat capacity at 298.15 K (cal/mol K): 31.158
Atomization energy at 0 K (kcal/mol): -1704.5328171321
Atomization energy at 298.15 K (kcal/mol): -1714.8942457401
Atomization enthalpy at 298.15 K (kcal/mol): -1724.970785262
Atomization free energy at 298.15 K (kcal/mol): -1585.884042921