Molecule SMILES: N=CNC(=O)C1CN1
Rotational constants A, B, C (GHz): 6.87425, 1.02905, 0.95513
Dipole moment mu (Debye): 1.2556
Isotropic polarizability alpha (Bohr^3): 68.1
HOMO energy (Hartree): -0.2628
LUMO energy (Hartree): -0.0289
HOMO-LUMO gap (Hartree): 0.2339
Electronic spatial extent r2 (Bohr^2): 1186.8551
Zero-point vibrational energy (Hartree): 0.120439
Internal energy at 0 K (Hartree): -395.99076
Internal energy at 298.15 K (Hartree): -395.983012
Enthalpy at 298.15 K (Hartree): -395.982068
Free energy at 298.15 K (Hartree): -396.023418
Heat capacity at 298.15 K (cal/mol K): 27.438
Atomization energy at 0 K (kcal/mol): -1434.233942891
Atomization energy at 298.15 K (kcal/mol): -1442.702804355
Atomization enthalpy at 298.15 K (kcal/mol): -1451.000355862
Atomization free energy at 298.15 K (kcal/mol): -1333.731473942