Molecule SMILES: CC(C)C(C)(C)C(=O)C
Rotational constants A, B, C (GHz): 2.14097, 1.25771, 1.1202
Dipole moment mu (Debye): 2.4015
Isotropic polarizability alpha (Bohr^3): 88.31
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): -0.0084
HOMO-LUMO gap (Hartree): 0.2277
Electronic spatial extent r2 (Bohr^2): 1318.9434
Zero-point vibrational energy (Hartree): 0.224956
Internal energy at 0 K (Hartree): -389.524486
Internal energy at 298.15 K (Hartree): -389.512909
Enthalpy at 298.15 K (Hartree): -389.511965
Free energy at 298.15 K (Hartree): -389.56065
Heat capacity at 298.15 K (cal/mol K): 43.277
Atomization energy at 0 K (kcal/mol): -2310.0884147671
Atomization energy at 298.15 K (kcal/mol): -2325.0425817461
Atomization enthalpy at 298.15 K (kcal/mol): -2339.269465794
Atomization free energy at 298.15 K (kcal/mol): -2143.4138667501