Molecule SMILES: N=CNC(=O)CC1CN1
Rotational constants A, B, C (GHz): 2.68418, 0.99996, 0.7532
Dipole moment mu (Debye): 2.162
Isotropic polarizability alpha (Bohr^3): 76.94
HOMO energy (Hartree): -0.2545
LUMO energy (Hartree): -0.0188
HOMO-LUMO gap (Hartree): 0.2357
Electronic spatial extent r2 (Bohr^2): 1476.4238
Zero-point vibrational energy (Hartree): 0.148648
Internal energy at 0 K (Hartree): -435.273955
Internal energy at 298.15 K (Hartree): -435.264896
Enthalpy at 298.15 K (Hartree): -435.263952
Free energy at 298.15 K (Hartree): -435.308747
Heat capacity at 298.15 K (cal/mol K): 32.409
Atomization energy at 0 K (kcal/mol): -1707.750683284
Atomization energy at 298.15 K (kcal/mol): -1718.06316619
Atomization enthalpy at 298.15 K (kcal/mol): -1728.139078203
Atomization free energy at 298.15 K (kcal/mol): -1586.089238364