Molecule SMILES: CC1CC2CC1OC2=O
Rotational constants A, B, C (GHz): 2.58388, 1.63359, 1.47495
Dipole moment mu (Debye): 4.3679
Isotropic polarizability alpha (Bohr^3): 73.74
HOMO energy (Hartree): -0.2583
LUMO energy (Hartree): 0.0173
HOMO-LUMO gap (Hartree): 0.2757
Electronic spatial extent r2 (Bohr^2): 998.8474
Zero-point vibrational energy (Hartree): 0.162151
Internal energy at 0 K (Hartree): -423.088789
Internal energy at 298.15 K (Hartree): -423.081475
Enthalpy at 298.15 K (Hartree): -423.08053
Free energy at 298.15 K (Hartree): -423.12038
Heat capacity at 298.15 K (cal/mol K): 29.445
Atomization energy at 0 K (kcal/mol): -1901.0366329731
Atomization energy at 298.15 K (kcal/mol): -1913.3339268461
Atomization enthalpy at 298.15 K (kcal/mol): -1924.0022073551
Atomization free energy at 298.15 K (kcal/mol): -1771.3493479431