Molecule SMILES: CN(C=O)C1=NCCN1
Rotational constants A, B, C (GHz): 3.8822, 1.07648, 0.86476
Dipole moment mu (Debye): 3.402
Isotropic polarizability alpha (Bohr^3): 77.33
HOMO energy (Hartree): -0.228
LUMO energy (Hartree): -0.0084
HOMO-LUMO gap (Hartree): 0.2196
Electronic spatial extent r2 (Bohr^2): 1313.355
Zero-point vibrational energy (Hartree): 0.149648
Internal energy at 0 K (Hartree): -435.307444
Internal energy at 298.15 K (Hartree): -435.298631
Enthalpy at 298.15 K (Hartree): -435.297687
Free energy at 298.15 K (Hartree): -435.34151
Heat capacity at 298.15 K (cal/mol K): 31.343
Atomization energy at 0 K (kcal/mol): -1728.765332185
Atomization energy at 298.15 K (kcal/mol): -1739.232182305
Atomization enthalpy at 298.15 K (kcal/mol): -1749.308094318
Atomization free energy at 298.15 K (kcal/mol): -1606.648315731