Molecule SMILES: CC(O)C12CCCC1O2
Rotational constants A, B, C (GHz): 3.00834, 1.18621, 1.13904
Dipole moment mu (Debye): 1.4896
Isotropic polarizability alpha (Bohr^3): 77.42
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): 0.0698
HOMO-LUMO gap (Hartree): 0.3202
Electronic spatial extent r2 (Bohr^2): 1212.2297
Zero-point vibrational energy (Hartree): 0.182342
Internal energy at 0 K (Hartree): -424.229264
Internal energy at 298.15 K (Hartree): -424.220197
Enthalpy at 298.15 K (Hartree): -424.219253
Free energy at 298.15 K (Hartree): -424.263002
Heat capacity at 298.15 K (cal/mol K): 34.72
Atomization energy at 0 K (kcal/mol): -1988.8433398341
Atomization energy at 298.15 K (kcal/mol): -2001.817715918
Atomization enthalpy at 298.15 K (kcal/mol): -2013.672615946
Atomization free energy at 298.15 K (kcal/mol): -1847.132354855