Molecule SMILES: CNc1cncc(n1)O
Rotational constants A, B, C (GHz): 3.65843, 1.18668, 0.90186
Dipole moment mu (Debye): 3.6757
Isotropic polarizability alpha (Bohr^3): 78.45
HOMO energy (Hartree): -0.2058
LUMO energy (Hartree): -0.0258
HOMO-LUMO gap (Hartree): 0.18
Electronic spatial extent r2 (Bohr^2): 1243.1039
Zero-point vibrational energy (Hartree): 0.12617
Internal energy at 0 K (Hartree): -434.128136
Internal energy at 298.15 K (Hartree): -434.119985
Enthalpy at 298.15 K (Hartree): -434.119041
Free energy at 298.15 K (Hartree): -434.161073
Heat capacity at 298.15 K (cal/mol K): 30.267
Atomization energy at 0 K (kcal/mol): -1616.590568327
Atomization energy at 298.15 K (kcal/mol): -1625.695723917
Atomization enthalpy at 298.15 K (kcal/mol): -1634.58564392
Atomization free energy at 298.15 K (kcal/mol): -1507.136055984