Molecule SMILES: CC(=N)Nc1cnon1
Rotational constants A, B, C (GHz): 4.96756, 0.98887, 0.82896
Dipole moment mu (Debye): 5.5946
Isotropic polarizability alpha (Bohr^3): 70.37
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): -0.0362
HOMO-LUMO gap (Hartree): 0.2072
Electronic spatial extent r2 (Bohr^2): 1314.1975
Zero-point vibrational energy (Hartree): 0.113097
Internal energy at 0 K (Hartree): -450.097054
Internal energy at 298.15 K (Hartree): -450.088893
Enthalpy at 298.15 K (Hartree): -450.087949
Free energy at 298.15 K (Hartree): -450.130719
Heat capacity at 298.15 K (cal/mol K): 29.23
Atomization energy at 0 K (kcal/mol): -1448.482162245
Atomization energy at 298.15 K (kcal/mol): -1456.691862492
Atomization enthalpy at 298.15 K (kcal/mol): -1464.98878649
Atomization free energy at 298.15 K (kcal/mol): -1345.861850421