Molecule SMILES: Cn1c(ccnc1=O)N
Rotational constants A, B, C (GHz): 2.42028, 1.94426, 1.08639
Dipole moment mu (Debye): 7.4856
Isotropic polarizability alpha (Bohr^3): 75.86
HOMO energy (Hartree): -0.214
LUMO energy (Hartree): -0.0295
HOMO-LUMO gap (Hartree): 0.1845
Electronic spatial extent r2 (Bohr^2): 1050.2335
Zero-point vibrational energy (Hartree): 0.126337
Internal energy at 0 K (Hartree): -434.137939
Internal energy at 298.15 K (Hartree): -434.129958
Enthalpy at 298.15 K (Hartree): -434.129013
Free energy at 298.15 K (Hartree): -434.170253
Heat capacity at 298.15 K (cal/mol K): 30.504
Atomization energy at 0 K (kcal/mol): -1622.742039054
Atomization energy at 298.15 K (kcal/mol): -1631.953871174
Atomization enthalpy at 298.15 K (kcal/mol): -1640.843163668
Atomization free energy at 298.15 K (kcal/mol): -1512.896588604