Molecule SMILES: CC(O)C(=O)C(C)(C)C
Rotational constants A, B, C (GHz): 2.34603, 1.1585, 1.04324
Dipole moment mu (Debye): 2.7763
Isotropic polarizability alpha (Bohr^3): 81.79
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): -0.0245
HOMO-LUMO gap (Hartree): 0.2248
Electronic spatial extent r2 (Bohr^2): 1334.0376
Zero-point vibrational energy (Hartree): 0.201871
Internal energy at 0 K (Hartree): -425.455724
Internal energy at 298.15 K (Hartree): -425.444546
Enthalpy at 298.15 K (Hartree): -425.443602
Free energy at 298.15 K (Hartree): -425.491732
Heat capacity at 298.15 K (cal/mol K): 41.482
Atomization energy at 0 K (kcal/mol): -2130.60640806
Atomization energy at 298.15 K (kcal/mol): -2144.0332181331
Atomization enthalpy at 298.15 K (kcal/mol): -2157.074110171
Atomization free energy at 298.15 K (kcal/mol): -1976.948906739