Molecule SMILES: OCC(=O)NCC1CN1
Rotational constants A, B, C (GHz): 5.65791, 0.62986, 0.58721
Dipole moment mu (Debye): 3.5637
Isotropic polarizability alpha (Bohr^3): 74.32
HOMO energy (Hartree): -0.2579
LUMO energy (Hartree): 0.0175
HOMO-LUMO gap (Hartree): 0.2754
Electronic spatial extent r2 (Bohr^2): 1854.4979
Zero-point vibrational energy (Hartree): 0.159059
Internal energy at 0 K (Hartree): -456.339893
Internal energy at 298.15 K (Hartree): -456.330128
Enthalpy at 298.15 K (Hartree): -456.329184
Free energy at 298.15 K (Hartree): -456.376718
Heat capacity at 298.15 K (cal/mol K): 34.234
Atomization energy at 0 K (kcal/mol): -1761.0556903071
Atomization energy at 298.15 K (kcal/mol): -1771.813704603
Atomization enthalpy at 298.15 K (kcal/mol): -1782.482612621
Atomization free energy at 298.15 K (kcal/mol): -1634.036573545