Molecule SMILES: CC(C)n1c(=O)[nH]cn1
Rotational constants A, B, C (GHz): 2.66288, 1.36949, 1.12715
Dipole moment mu (Debye): 2.4874
Isotropic polarizability alpha (Bohr^3): 73.7
HOMO energy (Hartree): -0.217
LUMO energy (Hartree): 0.0173
HOMO-LUMO gap (Hartree): 0.2343
Electronic spatial extent r2 (Bohr^2): 1151.2337
Zero-point vibrational energy (Hartree): 0.14843
Internal energy at 0 K (Hartree): -435.320742
Internal energy at 298.15 K (Hartree): -435.311904
Enthalpy at 298.15 K (Hartree): -435.31096
Free energy at 298.15 K (Hartree): -435.354747
Heat capacity at 298.15 K (cal/mol K): 32.404
Atomization energy at 0 K (kcal/mol): -1737.109946867
Atomization energy at 298.15 K (kcal/mol): -1747.5611092621
Atomization enthalpy at 298.15 K (kcal/mol): -1757.637021275
Atomization free energy at 298.15 K (kcal/mol): -1614.954652364