Molecule SMILES: Cc1cncc(=O)nc1
Rotational constants A, B, C (GHz): 3.1679, 1.42465, 1.1058
Dipole moment mu (Debye): 4.0876
Isotropic polarizability alpha (Bohr^3): 78.24
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): -0.0789
HOMO-LUMO gap (Hartree): 0.1656
Electronic spatial extent r2 (Bohr^2): 1083.9647
Zero-point vibrational energy (Hartree): 0.112958
Internal energy at 0 K (Hartree): -416.83843
Internal energy at 298.15 K (Hartree): -416.830664
Enthalpy at 298.15 K (Hartree): -416.82972
Free energy at 298.15 K (Hartree): -416.870869
Heat capacity at 298.15 K (cal/mol K): 28.585
Atomization energy at 0 K (kcal/mol): -1583.7442372311
Atomization energy at 298.15 K (kcal/mol): -1592.2030585511
Atomization enthalpy at 298.15 K (kcal/mol): -1600.499982549
Atomization free energy at 298.15 K (kcal/mol): -1480.9708132111