Molecule SMILES: NC(=O)C12CCCC1O2
Rotational constants A, B, C (GHz): 3.30752, 1.32559, 1.10469
Dipole moment mu (Debye): 2.2864
Isotropic polarizability alpha (Bohr^3): 71.6
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): 0.0177
HOMO-LUMO gap (Hartree): 0.2629
Electronic spatial extent r2 (Bohr^2): 1124.0334
Zero-point vibrational energy (Hartree): 0.148883
Internal energy at 0 K (Hartree): -439.126117
Internal energy at 298.15 K (Hartree): -439.117972
Enthalpy at 298.15 K (Hartree): -439.117027
Free energy at 298.15 K (Hartree): -439.15883
Heat capacity at 298.15 K (cal/mol K): 31.467
Atomization energy at 0 K (kcal/mol): -1775.8561175811
Atomization energy at 298.15 K (kcal/mol): -1786.7427712221
Atomization enthalpy at 298.15 K (kcal/mol): -1796.818055726
Atomization free energy at 298.15 K (kcal/mol): -1653.2502716161