Molecule SMILES: c1cnc(=O)ncc1N
Rotational constants A, B, C (GHz): 3.11283, 1.50151, 1.16676
Dipole moment mu (Debye): 7.2094
Isotropic polarizability alpha (Bohr^3): 74.34
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): -0.0748
HOMO-LUMO gap (Hartree): 0.166
Electronic spatial extent r2 (Bohr^2): 1019.5749
Zero-point vibrational energy (Hartree): 0.10267
Internal energy at 0 K (Hartree): -432.903113
Internal energy at 298.15 K (Hartree): -432.895736
Enthalpy at 298.15 K (Hartree): -432.894792
Free energy at 298.15 K (Hartree): -432.93483
Heat capacity at 298.15 K (cal/mol K): 28.201
Atomization energy at 0 K (kcal/mol): -1475.729230534
Atomization energy at 298.15 K (kcal/mol): -1483.542972602
Atomization enthalpy at 298.15 K (kcal/mol): -1491.246900595
Atomization free energy at 298.15 K (kcal/mol): -1378.880118983