Molecule SMILES: N=CN1CCCNC1=O
Rotational constants A, B, C (GHz): 2.57154, 1.5347, 0.99411
Dipole moment mu (Debye): 3.4335
Isotropic polarizability alpha (Bohr^3): 76.21
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): 0.0134
HOMO-LUMO gap (Hartree): 0.2521
Electronic spatial extent r2 (Bohr^2): 1166.0329
Zero-point vibrational energy (Hartree): 0.151337
Internal energy at 0 K (Hartree): -435.329074
Internal energy at 298.15 K (Hartree): -435.320877
Enthalpy at 298.15 K (Hartree): -435.319933
Free energy at 298.15 K (Hartree): -435.362239
Heat capacity at 298.15 K (cal/mol K): 30.609
Atomization energy at 0 K (kcal/mol): -1742.338351855
Atomization energy at 298.15 K (kcal/mol): -1753.191747519
Atomization enthalpy at 298.15 K (kcal/mol): -1763.267659532
Atomization free energy at 298.15 K (kcal/mol): -1619.655949792