Molecule SMILES: CN1C(C)=CC(=O)C1=N
Rotational constants A, B, C (GHz): 2.54989, 1.6227, 1.0041
Dipole moment mu (Debye): 5.1237
Isotropic polarizability alpha (Bohr^3): 80.25
HOMO energy (Hartree): -0.2196
LUMO energy (Hartree): -0.0723
HOMO-LUMO gap (Hartree): 0.1473
Electronic spatial extent r2 (Bohr^2): 1149.2859
Zero-point vibrational energy (Hartree): 0.135811
Internal energy at 0 K (Hartree): -418.059731
Internal energy at 298.15 K (Hartree): -418.050785
Enthalpy at 298.15 K (Hartree): -418.049841
Free energy at 298.15 K (Hartree): -418.093683
Heat capacity at 298.15 K (cal/mol K): 32.097
Atomization energy at 0 K (kcal/mol): -1722.269986526
Atomization energy at 298.15 K (kcal/mol): -1731.7654527141
Atomization enthalpy at 298.15 K (kcal/mol): -1741.248368722
Atomization free energy at 298.15 K (kcal/mol): -1607.075021851