Molecule SMILES: OCC1CC11NCC1=O
Rotational constants A, B, C (GHz): 2.63507, 1.27678, 1.10377
Dipole moment mu (Debye): 3.3059
Isotropic polarizability alpha (Bohr^3): 73.97
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): -0.0306
HOMO-LUMO gap (Hartree): 0.2159
Electronic spatial extent r2 (Bohr^2): 1163.2628
Zero-point vibrational energy (Hartree): 0.14749
Internal energy at 0 K (Hartree): -439.057291
Internal energy at 298.15 K (Hartree): -439.048771
Enthalpy at 298.15 K (Hartree): -439.047827
Free energy at 298.15 K (Hartree): -439.090757
Heat capacity at 298.15 K (cal/mol K): 31.967
Atomization energy at 0 K (kcal/mol): -1732.6671831471
Atomization energy at 298.15 K (kcal/mol): -1743.318520913
Atomization enthalpy at 298.15 K (kcal/mol): -1753.394432926
Atomization free energy at 298.15 K (kcal/mol): -1610.533851459