Molecule SMILES: CC1(CC(=O)C1)C1CO1
Rotational constants A, B, C (GHz): 2.96893, 1.18039, 1.03277
Dipole moment mu (Debye): 3.7229
Isotropic polarizability alpha (Bohr^3): 75.45
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): -0.0165
HOMO-LUMO gap (Hartree): 0.2248
Electronic spatial extent r2 (Bohr^2): 1211.2282
Zero-point vibrational energy (Hartree): 0.15697
Internal energy at 0 K (Hartree): -423.014545
Internal energy at 298.15 K (Hartree): -423.005749
Enthalpy at 298.15 K (Hartree): -423.004805
Free energy at 298.15 K (Hartree): -423.048207
Heat capacity at 298.15 K (cal/mol K): 33.27
Atomization energy at 0 K (kcal/mol): -1854.4478547771
Atomization energy at 298.15 K (kcal/mol): -1865.815180312
Atomization enthalpy at 298.15 K (kcal/mol): -1876.48408833
Atomization free energy at 298.15 K (kcal/mol): -1726.060140886