Molecule SMILES: N=C1CNCCC(=O)N1
Rotational constants A, B, C (GHz): 2.13147, 1.66549, 0.99592
Dipole moment mu (Debye): 1.2812
Isotropic polarizability alpha (Bohr^3): 75.68
HOMO energy (Hartree): -0.2322
LUMO energy (Hartree): -0.0246
HOMO-LUMO gap (Hartree): 0.2076
Electronic spatial extent r2 (Bohr^2): 1167.1549
Zero-point vibrational energy (Hartree): 0.150985
Internal energy at 0 K (Hartree): -435.301296
Internal energy at 298.15 K (Hartree): -435.293182
Enthalpy at 298.15 K (Hartree): -435.292238
Free energy at 298.15 K (Hartree): -435.33443
Heat capacity at 298.15 K (cal/mol K): 30.826
Atomization energy at 0 K (kcal/mol): -1724.907406853
Atomization energy at 298.15 K (kcal/mol): -1735.8128857641
Atomization enthalpy at 298.15 K (kcal/mol): -1745.888797777
Atomization free energy at 298.15 K (kcal/mol): -1602.205552011