Molecule SMILES: CC1NCCC(=O)C1=O
Rotational constants A, B, C (GHz): 2.242, 1.69677, 1.02032
Dipole moment mu (Debye): 4.8219
Isotropic polarizability alpha (Bohr^3): 72.93
HOMO energy (Hartree): -0.2318
LUMO energy (Hartree): -0.0754
HOMO-LUMO gap (Hartree): 0.1565
Electronic spatial extent r2 (Bohr^2): 1153.531
Zero-point vibrational energy (Hartree): 0.147511
Internal energy at 0 K (Hartree): -439.113334
Internal energy at 298.15 K (Hartree): -439.104677
Enthalpy at 298.15 K (Hartree): -439.103733
Free energy at 298.15 K (Hartree): -439.147151
Heat capacity at 298.15 K (cal/mol K): 32.063
Atomization energy at 0 K (kcal/mol): -1767.8346700341
Atomization energy at 298.15 K (kcal/mol): -1778.400039067
Atomization enthalpy at 298.15 K (kcal/mol): -1788.47595108
Atomization free energy at 298.15 K (kcal/mol): -1645.921594005