Molecule SMILES: CC(O)C1(C)CCC1
Rotational constants A, B, C (GHz): 2.84375, 1.55581, 1.51702
Dipole moment mu (Debye): 1.4199
Isotropic polarizability alpha (Bohr^3): 77.28
HOMO energy (Hartree): -0.2572
LUMO energy (Hartree): 0.0676
HOMO-LUMO gap (Hartree): 0.3249
Electronic spatial extent r2 (Bohr^2): 1024.1512
Zero-point vibrational energy (Hartree): 0.199056
Internal energy at 0 K (Hartree): -350.200165
Internal energy at 298.15 K (Hartree): -350.190891
Enthalpy at 298.15 K (Hartree): -350.189947
Free energy at 298.15 K (Hartree): -350.2334
Heat capacity at 298.15 K (cal/mol K): 35.49
Atomization energy at 0 K (kcal/mol): -2010.7647392401
Atomization energy at 298.15 K (kcal/mol): -2024.497773705
Atomization enthalpy at 298.15 K (kcal/mol): -2036.946297247
Atomization free energy at 298.15 K (kcal/mol): -1864.750297539