Molecule SMILES: N=C1OCC1NCC=O
Rotational constants A, B, C (GHz): 3.87505, 0.81302, 0.7148
Dipole moment mu (Debye): 3.8608
Isotropic polarizability alpha (Bohr^3): 71.29
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): -0.0254
HOMO-LUMO gap (Hartree): 0.224
Electronic spatial extent r2 (Bohr^2): 1520.2969
Zero-point vibrational energy (Hartree): 0.135099
Internal energy at 0 K (Hartree): -455.126526
Internal energy at 298.15 K (Hartree): -455.117573
Enthalpy at 298.15 K (Hartree): -455.116629
Free energy at 298.15 K (Hartree): -455.16167
Heat capacity at 298.15 K (cal/mol K): 31.207
Atomization energy at 0 K (kcal/mol): -1627.508597418
Atomization energy at 298.15 K (kcal/mol): -1636.999043534
Atomization enthalpy at 298.15 K (kcal/mol): -1646.481959542
Atomization free energy at 298.15 K (kcal/mol): -1512.8055997991