Molecule SMILES: CC(C)c1c[nH]c(=O)o1
Rotational constants A, B, C (GHz): 3.35027, 1.05956, 0.97636
Dipole moment mu (Debye): 4.6207
Isotropic polarizability alpha (Bohr^3): 74.84
HOMO energy (Hartree): -0.211
LUMO energy (Hartree): 0.0291
HOMO-LUMO gap (Hartree): 0.2401
Electronic spatial extent r2 (Bohr^2): 1285.5462
Zero-point vibrational energy (Hartree): 0.147307
Internal energy at 0 K (Hartree): -439.154191
Internal energy at 298.15 K (Hartree): -439.14521
Enthalpy at 298.15 K (Hartree): -439.144266
Free energy at 298.15 K (Hartree): -439.188158
Heat capacity at 298.15 K (cal/mol K): 33.083
Atomization energy at 0 K (kcal/mol): -1793.4728052471
Atomization energy at 298.15 K (kcal/mol): -1803.8348613641
Atomization enthalpy at 298.15 K (kcal/mol): -1813.9107733771
Atomization free energy at 298.15 K (kcal/mol): -1671.653855568