Molecule SMILES: CN=C(N)N1CCC1=O
Rotational constants A, B, C (GHz): 3.31381, 1.16389, 0.87714
Dipole moment mu (Debye): 0.8363
Isotropic polarizability alpha (Bohr^3): 78.8
HOMO energy (Hartree): -0.2249
LUMO energy (Hartree): -0.0032
HOMO-LUMO gap (Hartree): 0.2217
Electronic spatial extent r2 (Bohr^2): 1310.0668
Zero-point vibrational energy (Hartree): 0.147775
Internal energy at 0 K (Hartree): -435.304741
Internal energy at 298.15 K (Hartree): -435.295485
Enthalpy at 298.15 K (Hartree): -435.294541
Free energy at 298.15 K (Hartree): -435.339026
Heat capacity at 298.15 K (cal/mol K): 33.416
Atomization energy at 0 K (kcal/mol): -1727.069175358
Atomization energy at 298.15 K (kcal/mol): -1737.258038991
Atomization enthalpy at 298.15 K (kcal/mol): -1747.333951004
Atomization free energy at 298.15 K (kcal/mol): -1605.089583375