Molecule SMILES: CC(=O)C(C)(C)C
Rotational constants A, B, C (GHz): 3.17463, 2.2915, 1.90776
Dipole moment mu (Debye): 2.5974
Isotropic polarizability alpha (Bohr^3): 67.15
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): -0.0077
HOMO-LUMO gap (Hartree): 0.229
Electronic spatial extent r2 (Bohr^2): 809.0495
Zero-point vibrational energy (Hartree): 0.168115
Internal energy at 0 K (Hartree): -310.952875
Internal energy at 298.15 K (Hartree): -310.943784
Enthalpy at 298.15 K (Hartree): -310.94284
Free energy at 298.15 K (Hartree): -310.985913
Heat capacity at 298.15 K (cal/mol K): 32.977
Atomization energy at 0 K (kcal/mol): -1759.778709492
Atomization energy at 298.15 K (kcal/mol): -1770.960292363
Atomization enthalpy at 298.15 K (kcal/mol): -1781.630455399
Atomization free energy at 298.15 K (kcal/mol): -1636.138728695