Molecule SMILES: CC(C(C)=O)C(C)(C)C
Rotational constants A, B, C (GHz): 2.1422, 1.21457, 1.11972
Dipole moment mu (Debye): 2.4045
Isotropic polarizability alpha (Bohr^3): 88.65
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): -0.0106
HOMO-LUMO gap (Hartree): 0.226
Electronic spatial extent r2 (Bohr^2): 1331.164
Zero-point vibrational energy (Hartree): 0.224748
Internal energy at 0 K (Hartree): -389.52701
Internal energy at 298.15 K (Hartree): -389.515368
Enthalpy at 298.15 K (Hartree): -389.514424
Free energy at 298.15 K (Hartree): -389.563396
Heat capacity at 298.15 K (cal/mol K): 43.232
Atomization energy at 0 K (kcal/mol): -2311.6722474831
Atomization energy at 298.15 K (kcal/mol): -2326.5856263771
Atomization enthalpy at 298.15 K (kcal/mol): -2340.812510425
Atomization free energy at 298.15 K (kcal/mol): -2145.1370064641