Molecule SMILES: CN(C=O)C(=N)C1CN1
Rotational constants A, B, C (GHz): 3.78953, 1.00483, 0.83579
Dipole moment mu (Debye): 3.4147
Isotropic polarizability alpha (Bohr^3): 76.07
HOMO energy (Hartree): -0.2532
LUMO energy (Hartree): -0.0245
HOMO-LUMO gap (Hartree): 0.2287
Electronic spatial extent r2 (Bohr^2): 1347.5937
Zero-point vibrational energy (Hartree): 0.147647
Internal energy at 0 K (Hartree): -435.260217
Internal energy at 298.15 K (Hartree): -435.250936
Enthalpy at 298.15 K (Hartree): -435.249992
Free energy at 298.15 K (Hartree): -435.295315
Heat capacity at 298.15 K (cal/mol K): 32.909
Atomization energy at 0 K (kcal/mol): -1699.129964642
Atomization energy at 298.15 K (kcal/mol): -1709.30314055
Atomization enthalpy at 298.15 K (kcal/mol): -1719.379052563
Atomization free energy at 298.15 K (kcal/mol): -1577.660537476