Molecule SMILES: Cn1cncc(c1=O)N
Rotational constants A, B, C (GHz): 2.4535, 1.8872, 1.07478
Dipole moment mu (Debye): 1.0709
Isotropic polarizability alpha (Bohr^3): 76.74
HOMO energy (Hartree): -0.2008
LUMO energy (Hartree): -0.0241
HOMO-LUMO gap (Hartree): 0.1766
Electronic spatial extent r2 (Bohr^2): 1066.0663
Zero-point vibrational energy (Hartree): 0.126675
Internal energy at 0 K (Hartree): -434.139652
Internal energy at 298.15 K (Hartree): -434.131585
Enthalpy at 298.15 K (Hartree): -434.130641
Free energy at 298.15 K (Hartree): -434.172146
Heat capacity at 298.15 K (cal/mol K): 30.387
Atomization energy at 0 K (kcal/mol): -1623.816961971
Atomization energy at 298.15 K (kcal/mol): -1632.974828317
Atomization enthalpy at 298.15 K (kcal/mol): -1641.86474832
Atomization free energy at 298.15 K (kcal/mol): -1514.084463141