Molecule SMILES: CC(=O)C1C2CCC12O
Rotational constants A, B, C (GHz): 2.63708, 1.33856, 1.09787
Dipole moment mu (Debye): 1.9342
Isotropic polarizability alpha (Bohr^3): 77.27
HOMO energy (Hartree): -0.2304
LUMO energy (Hartree): -0.0117
HOMO-LUMO gap (Hartree): 0.2187
Electronic spatial extent r2 (Bohr^2): 1178.5976
Zero-point vibrational energy (Hartree): 0.157527
Internal energy at 0 K (Hartree): -423.014519
Internal energy at 298.15 K (Hartree): -423.005471
Enthalpy at 298.15 K (Hartree): -423.004527
Free energy at 298.15 K (Hartree): -423.048556
Heat capacity at 298.15 K (cal/mol K): 34
Atomization energy at 0 K (kcal/mol): -1854.4315395431
Atomization energy at 298.15 K (kcal/mol): -1865.6407328101
Atomization enthalpy at 298.15 K (kcal/mol): -1876.309640828
Atomization free energy at 298.15 K (kcal/mol): -1726.2791415271