Molecule SMILES: Cc1cnc(=O)ncn1
Rotational constants A, B, C (GHz): 3.0577, 1.53858, 1.23255
Dipole moment mu (Debye): 5.2982
Isotropic polarizability alpha (Bohr^3): 70.64
HOMO energy (Hartree): -0.2539
LUMO energy (Hartree): -0.0995
HOMO-LUMO gap (Hartree): 0.1544
Electronic spatial extent r2 (Bohr^2): 1005.3204
Zero-point vibrational energy (Hartree): 0.101288
Internal energy at 0 K (Hartree): -432.896925
Internal energy at 298.15 K (Hartree): -432.88937
Enthalpy at 298.15 K (Hartree): -432.888426
Free energy at 298.15 K (Hartree): -432.92915
Heat capacity at 298.15 K (cal/mol K): 27.525
Atomization energy at 0 K (kcal/mol): -1471.846204842
Atomization energy at 298.15 K (kcal/mol): -1479.548250308
Atomization enthalpy at 298.15 K (kcal/mol): -1487.252178301
Atomization free energy at 298.15 K (kcal/mol): -1375.315867863