Molecule SMILES: CC1CC(C)(C1)C(C)=O
Rotational constants A, B, C (GHz): 2.69963, 1.13366, 1.00624
Dipole moment mu (Debye): 2.4735
Isotropic polarizability alpha (Bohr^3): 86.16
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): -0.0078
HOMO-LUMO gap (Hartree): 0.2296
Electronic spatial extent r2 (Bohr^2): 1348.0471
Zero-point vibrational energy (Hartree): 0.203174
Internal energy at 0 K (Hartree): -388.314334
Internal energy at 298.15 K (Hartree): -388.303967
Enthalpy at 298.15 K (Hartree): -388.303023
Free energy at 298.15 K (Hartree): -388.349769
Heat capacity at 298.15 K (cal/mol K): 38.622
Atomization energy at 0 K (kcal/mol): -2178.558763313
Atomization energy at 298.15 K (kcal/mol): -2192.4951106941
Atomization enthalpy at 298.15 K (kcal/mol): -2205.536002732
Atomization free energy at 298.15 K (kcal/mol): -2024.7977230071