Molecule SMILES: Cc1ccnc(=O)cn1
Rotational constants A, B, C (GHz): 3.09051, 1.44986, 1.12819
Dipole moment mu (Debye): 4.127
Isotropic polarizability alpha (Bohr^3): 78.07
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): -0.0785
HOMO-LUMO gap (Hartree): 0.166
Electronic spatial extent r2 (Bohr^2): 1072.3691
Zero-point vibrational energy (Hartree): 0.112824
Internal energy at 0 K (Hartree): -416.842168
Internal energy at 298.15 K (Hartree): -416.834408
Enthalpy at 298.15 K (Hartree): -416.833463
Free energy at 298.15 K (Hartree): -416.874629
Heat capacity at 298.15 K (cal/mol K): 28.605
Atomization energy at 0 K (kcal/mol): -1586.0898658731
Atomization energy at 298.15 K (kcal/mol): -1594.5524522471
Atomization enthalpy at 298.15 K (kcal/mol): -1602.848748736
Atomization free energy at 298.15 K (kcal/mol): -1483.3302470511