Molecule SMILES: CC(C)(C=O)C1CC1
Rotational constants A, B, C (GHz): 3.1448, 1.47617, 1.35966
Dipole moment mu (Debye): 2.6352
Isotropic polarizability alpha (Bohr^3): 75.03
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): -0.0169
HOMO-LUMO gap (Hartree): 0.2252
Electronic spatial extent r2 (Bohr^2): 1031.5601
Zero-point vibrational energy (Hartree): 0.174707
Internal energy at 0 K (Hartree): -349.005947
Internal energy at 298.15 K (Hartree): -348.996734
Enthalpy at 298.15 K (Hartree): -348.995789
Free energy at 298.15 K (Hartree): -349.039874
Heat capacity at 298.15 K (cal/mol K): 33.876
Atomization energy at 0 K (kcal/mol): -1889.233816192
Atomization energy at 298.15 K (kcal/mol): -1901.2280232181
Atomization enthalpy at 298.15 K (kcal/mol): -1912.489927241
Atomization free energy at 298.15 K (kcal/mol): -1757.024572491