Molecule SMILES: CCC(O)C(C)(C)C
Rotational constants A, B, C (GHz): 2.86953, 1.35045, 1.19508
Dipole moment mu (Debye): 1.4242
Isotropic polarizability alpha (Bohr^3): 81.11
HOMO energy (Hartree): -0.259
LUMO energy (Hartree): 0.0675
HOMO-LUMO gap (Hartree): 0.3265
Electronic spatial extent r2 (Bohr^2): 1195.0564
Zero-point vibrational energy (Hartree): 0.220411
Internal energy at 0 K (Hartree): -351.419918
Internal energy at 298.15 K (Hartree): -351.409218
Enthalpy at 298.15 K (Hartree): -351.408274
Free energy at 298.15 K (Hartree): -351.454588
Heat capacity at 298.15 K (cal/mol K): 40.213
Atomization energy at 0 K (kcal/mol): -2148.319104603
Atomization energy at 298.15 K (kcal/mol): -2162.9344167221
Atomization enthalpy at 298.15 K (kcal/mol): -2176.568932274
Atomization free energy at 298.15 K (kcal/mol): -1989.834176545