Molecule SMILES: CC(O)C1(C)C2CC1C2
Rotational constants A, B, C (GHz): 2.71152, 1.31439, 1.19944
Dipole moment mu (Debye): 1.4093
Isotropic polarizability alpha (Bohr^3): 85.32
HOMO energy (Hartree): -0.2549
LUMO energy (Hartree): 0.0755
HOMO-LUMO gap (Hartree): 0.3304
Electronic spatial extent r2 (Bohr^2): 1188.6345
Zero-point vibrational energy (Hartree): 0.205627
Internal energy at 0 K (Hartree): -388.230998
Internal energy at 298.15 K (Hartree): -388.221753
Enthalpy at 298.15 K (Hartree): -388.220808
Free energy at 298.15 K (Hartree): -388.264609
Heat capacity at 298.15 K (cal/mol K): 36.668
Atomization energy at 0 K (kcal/mol): -2126.2646732891
Atomization energy at 298.15 K (kcal/mol): -2140.905085768
Atomization enthalpy at 298.15 K (kcal/mol): -2153.945350297
Atomization free energy at 298.15 K (kcal/mol): -1971.359056567