Molecule SMILES: Cn1cncc1C(=O)N
Rotational constants A, B, C (GHz): 2.79304, 1.55819, 1.00967
Dipole moment mu (Debye): 1.2391
Isotropic polarizability alpha (Bohr^3): 73.42
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): -0.0222
HOMO-LUMO gap (Hartree): 0.2139
Electronic spatial extent r2 (Bohr^2): 1114.8571
Zero-point vibrational energy (Hartree): 0.126359
Internal energy at 0 K (Hartree): -434.143
Internal energy at 298.15 K (Hartree): -434.134573
Enthalpy at 298.15 K (Hartree): -434.133629
Free energy at 298.15 K (Hartree): -434.17645
Heat capacity at 298.15 K (cal/mol K): 30.629
Atomization energy at 0 K (kcal/mol): -1625.917862103
Atomization energy at 298.15 K (kcal/mol): -1634.849825209
Atomization enthalpy at 298.15 K (kcal/mol): -1643.739745212
Atomization free energy at 298.15 K (kcal/mol): -1516.785261877