Molecule SMILES: Cn1nc(nn1)C(=O)N
Rotational constants A, B, C (GHz): 4.55161, 1.11151, 0.89844
Dipole moment mu (Debye): 2.7304
Isotropic polarizability alpha (Bohr^3): 65.95
HOMO energy (Hartree): -0.2588
LUMO energy (Hartree): -0.0405
HOMO-LUMO gap (Hartree): 0.2184
Electronic spatial extent r2 (Bohr^2): 1220.6681
Zero-point vibrational energy (Hartree): 0.101955
Internal energy at 0 K (Hartree): -466.207367
Internal energy at 298.15 K (Hartree): -466.199023
Enthalpy at 298.15 K (Hartree): -466.198078
Free energy at 298.15 K (Hartree): -466.24111
Heat capacity at 298.15 K (cal/mol K): 28.863
Atomization energy at 0 K (kcal/mol): -1369.100391218
Atomization energy at 298.15 K (kcal/mol): -1376.306077065
Atomization enthalpy at 298.15 K (kcal/mol): -1384.009377549
Atomization free energy at 298.15 K (kcal/mol): -1272.906399063