Molecule SMILES: CN1C=CC(=O)NC1=N
Rotational constants A, B, C (GHz): 3.28007, 1.41929, 0.99677
Dipole moment mu (Debye): 3.251
Isotropic polarizability alpha (Bohr^3): 76.55
HOMO energy (Hartree): -0.2236
LUMO energy (Hartree): -0.0294
HOMO-LUMO gap (Hartree): 0.1942
Electronic spatial extent r2 (Bohr^2): 1130.5254
Zero-point vibrational energy (Hartree): 0.126903
Internal energy at 0 K (Hartree): -434.138542
Internal energy at 298.15 K (Hartree): -434.130593
Enthalpy at 298.15 K (Hartree): -434.129649
Free energy at 298.15 K (Hartree): -434.171178
Heat capacity at 298.15 K (cal/mol K): 29.819
Atomization energy at 0 K (kcal/mol): -1623.120426981
Atomization energy at 298.15 K (kcal/mol): -1632.352339389
Atomization enthalpy at 298.15 K (kcal/mol): -1641.242259392
Atomization free energy at 298.15 K (kcal/mol): -1513.477034429