Molecule SMILES: N=C1CCNC(=O)O1
Rotational constants A, B, C (GHz): 3.48671, 2.03645, 1.34282
Dipole moment mu (Debye): 4.1353
Isotropic polarizability alpha (Bohr^3): 60.17
HOMO energy (Hartree): -0.271
LUMO energy (Hartree): -0.0033
HOMO-LUMO gap (Hartree): 0.2677
Electronic spatial extent r2 (Bohr^2): 861.909
Zero-point vibrational energy (Hartree): 0.109555
Internal energy at 0 K (Hartree): -415.92038
Internal energy at 298.15 K (Hartree): -415.913512
Enthalpy at 298.15 K (Hartree): -415.912568
Free energy at 298.15 K (Hartree): -415.951879
Heat capacity at 298.15 K (cal/mol K): 25.252
Atomization energy at 0 K (kcal/mol): -1402.340797966
Atomization energy at 298.15 K (kcal/mol): -1410.4733146061
Atomization enthalpy at 298.15 K (kcal/mol): -1418.177870108
Atomization free energy at 298.15 K (kcal/mol): -1307.848610219