Molecule SMILES: Cn1cnc(=O)cc1N
Rotational constants A, B, C (GHz): 3.23154, 1.40192, 0.98536
Dipole moment mu (Debye): 8.8009
Isotropic polarizability alpha (Bohr^3): 76.15
HOMO energy (Hartree): -0.217
LUMO energy (Hartree): -0.0112
HOMO-LUMO gap (Hartree): 0.2058
Electronic spatial extent r2 (Bohr^2): 1142.0046
Zero-point vibrational energy (Hartree): 0.126448
Internal energy at 0 K (Hartree): -434.121705
Internal energy at 298.15 K (Hartree): -434.113629
Enthalpy at 298.15 K (Hartree): -434.112685
Free energy at 298.15 K (Hartree): -434.154276
Heat capacity at 298.15 K (cal/mol K): 30.42
Atomization energy at 0 K (kcal/mol): -1612.555057948
Atomization energy at 298.15 K (kcal/mol): -1621.707276713
Atomization enthalpy at 298.15 K (kcal/mol): -1630.597196716
Atomization free energy at 298.15 K (kcal/mol): -1502.870877311