Molecule SMILES: CN(C=N)C(=O)C1CN1
Rotational constants A, B, C (GHz): 4.01484, 0.98472, 0.84069
Dipole moment mu (Debye): 1.6006
Isotropic polarizability alpha (Bohr^3): 78.39
HOMO energy (Hartree): -0.2557
LUMO energy (Hartree): -0.0257
HOMO-LUMO gap (Hartree): 0.2301
Electronic spatial extent r2 (Bohr^2): 1362.5906
Zero-point vibrational energy (Hartree): 0.148592
Internal energy at 0 K (Hartree): -435.271024
Internal energy at 298.15 K (Hartree): -435.261915
Enthalpy at 298.15 K (Hartree): -435.260971
Free energy at 298.15 K (Hartree): -435.305523
Heat capacity at 298.15 K (cal/mol K): 32.535
Atomization energy at 0 K (kcal/mol): -1705.911454405
Atomization energy at 298.15 K (kcal/mol): -1716.192561861
Atomization enthalpy at 298.15 K (kcal/mol): -1726.268473874
Atomization free energy at 298.15 K (kcal/mol): -1584.066149348