Molecule SMILES: CC(O)CC1CCC1
Rotational constants A, B, C (GHz): 4.68672, 1.06512, 0.92319
Dipole moment mu (Debye): 1.3299
Isotropic polarizability alpha (Bohr^3): 78.69
HOMO energy (Hartree): -0.2569
LUMO energy (Hartree): 0.0709
HOMO-LUMO gap (Hartree): 0.3278
Electronic spatial extent r2 (Bohr^2): 1322.1349
Zero-point vibrational energy (Hartree): 0.199685
Internal energy at 0 K (Hartree): -350.199668
Internal energy at 298.15 K (Hartree): -350.190467
Enthalpy at 298.15 K (Hartree): -350.189523
Free energy at 298.15 K (Hartree): -350.23371
Heat capacity at 298.15 K (cal/mol K): 34.322
Atomization energy at 0 K (kcal/mol): -2010.452867267
Atomization energy at 298.15 K (kcal/mol): -2024.231709889
Atomization enthalpy at 298.15 K (kcal/mol): -2036.680233431
Atomization free energy at 298.15 K (kcal/mol): -1864.944825329