Molecule SMILES: CC1CNC(=O)N1C=N
Rotational constants A, B, C (GHz): 2.33198, 1.63605, 1.07876
Dipole moment mu (Debye): 5.8823
Isotropic polarizability alpha (Bohr^3): 75.75
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): 0.0059
HOMO-LUMO gap (Hartree): 0.2431
Electronic spatial extent r2 (Bohr^2): 1132.4874
Zero-point vibrational energy (Hartree): 0.149281
Internal energy at 0 K (Hartree): -435.316668
Internal energy at 298.15 K (Hartree): -435.307965
Enthalpy at 298.15 K (Hartree): -435.307021
Free energy at 298.15 K (Hartree): -435.350314
Heat capacity at 298.15 K (cal/mol K): 31.864
Atomization energy at 0 K (kcal/mol): -1734.553475201
Atomization energy at 298.15 K (kcal/mol): -1745.0893513111
Atomization enthalpy at 298.15 K (kcal/mol): -1755.165263324
Atomization free energy at 298.15 K (kcal/mol): -1612.1729049671