Molecule SMILES: CC(C=O)C(C)(C)C
Rotational constants A, B, C (GHz): 2.57123, 1.57448, 1.29458
Dipole moment mu (Debye): 2.7159
Isotropic polarizability alpha (Bohr^3): 78.21
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): -0.0194
HOMO-LUMO gap (Hartree): 0.2234
Electronic spatial extent r2 (Bohr^2): 1088.8543
Zero-point vibrational energy (Hartree): 0.196272
Internal energy at 0 K (Hartree): -350.226708
Internal energy at 298.15 K (Hartree): -350.216296
Enthalpy at 298.15 K (Hartree): -350.215352
Free energy at 298.15 K (Hartree): -350.262634
Heat capacity at 298.15 K (cal/mol K): 37.8
Atomization energy at 0 K (kcal/mol): -2027.420710627
Atomization energy at 298.15 K (kcal/mol): -2040.43963985
Atomization enthalpy at 298.15 K (kcal/mol): -2052.888163392
Atomization free energy at 298.15 K (kcal/mol): -1883.094895645