Molecule SMILES: CC(C)COCC(=O)C
Rotational constants A, B, C (GHz): 4.29908, 0.62448, 0.57455
Dipole moment mu (Debye): 3.3245
Isotropic polarizability alpha (Bohr^3): 84.42
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): -0.0098
HOMO-LUMO gap (Hartree): 0.2345
Electronic spatial extent r2 (Bohr^2): 2024.5133
Zero-point vibrational energy (Hartree): 0.200915
Internal energy at 0 K (Hartree): -425.444829
Internal energy at 298.15 K (Hartree): -425.433108
Enthalpy at 298.15 K (Hartree): -425.432164
Free energy at 298.15 K (Hartree): -425.483803
Heat capacity at 298.15 K (cal/mol K): 40.149
Atomization energy at 0 K (kcal/mol): -2123.7696975051
Atomization energy at 298.15 K (kcal/mol): -2136.855770191
Atomization enthalpy at 298.15 K (kcal/mol): -2149.896662229
Atomization free energy at 298.15 K (kcal/mol): -1971.9733878781