Molecule SMILES: Cc1ccnc(=O)n1C
Rotational constants A, B, C (GHz): 2.39791, 1.8972, 1.07342
Dipole moment mu (Debye): 6.2065
Isotropic polarizability alpha (Bohr^3): 78.78
HOMO energy (Hartree): -0.2271
LUMO energy (Hartree): -0.0494
HOMO-LUMO gap (Hartree): 0.1776
Electronic spatial extent r2 (Bohr^2): 1086.0579
Zero-point vibrational energy (Hartree): 0.13691
Internal energy at 0 K (Hartree): -418.081226
Internal energy at 298.15 K (Hartree): -418.072853
Enthalpy at 298.15 K (Hartree): -418.071909
Free energy at 298.15 K (Hartree): -418.114991
Heat capacity at 298.15 K (cal/mol K): 30.603
Atomization energy at 0 K (kcal/mol): -1735.7582924811
Atomization energy at 298.15 K (kcal/mol): -1745.6133213261
Atomization enthalpy at 298.15 K (kcal/mol): -1755.096237334
Atomization free energy at 298.15 K (kcal/mol): -1620.445983623