Molecule SMILES: CC1N=CN(C=O)C1=N
Rotational constants A, B, C (GHz): 3.19545, 1.30949, 0.98872
Dipole moment mu (Debye): 1.0936
Isotropic polarizability alpha (Bohr^3): 73.91
HOMO energy (Hartree): -0.2627
LUMO energy (Hartree): -0.0455
HOMO-LUMO gap (Hartree): 0.2172
Electronic spatial extent r2 (Bohr^2): 1164.4389
Zero-point vibrational energy (Hartree): 0.124921
Internal energy at 0 K (Hartree): -434.114385
Internal energy at 298.15 K (Hartree): -434.106158
Enthalpy at 298.15 K (Hartree): -434.105214
Free energy at 298.15 K (Hartree): -434.147573
Heat capacity at 298.15 K (cal/mol K): 29.831
Atomization energy at 0 K (kcal/mol): -1607.961692068
Atomization energy at 298.15 K (kcal/mol): -1617.019156974
Atomization enthalpy at 298.15 K (kcal/mol): -1625.909076977
Atomization free energy at 298.15 K (kcal/mol): -1498.664684484