Molecule SMILES: CC1C2CC1(CO)C2=O
Rotational constants A, B, C (GHz): 2.26677, 1.51612, 1.12977
Dipole moment mu (Debye): 3.0993
Isotropic polarizability alpha (Bohr^3): 75.86
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): 0.0058
HOMO-LUMO gap (Hartree): 0.2482
Electronic spatial extent r2 (Bohr^2): 1147.7931
Zero-point vibrational energy (Hartree): 0.158642
Internal energy at 0 K (Hartree): -422.989239
Internal energy at 298.15 K (Hartree): -422.98036
Enthalpy at 298.15 K (Hartree): -422.979416
Free energy at 298.15 K (Hartree): -423.022994
Heat capacity at 298.15 K (cal/mol K): 33.252
Atomization energy at 0 K (kcal/mol): -1838.5681120231
Atomization energy at 298.15 K (kcal/mol): -1849.8833543111
Atomization enthalpy at 298.15 K (kcal/mol): -1860.5522623291
Atomization free energy at 298.15 K (kcal/mol): -1710.2387564691