Molecule SMILES: CNc1cnc([nH]1)O
Rotational constants A, B, C (GHz): 5.43394, 1.32209, 1.13616
Dipole moment mu (Debye): 2.0174
Isotropic polarizability alpha (Bohr^3): 63.84
HOMO energy (Hartree): -0.189
LUMO energy (Hartree): 0.0529
HOMO-LUMO gap (Hartree): 0.2419
Electronic spatial extent r2 (Bohr^2): 1030.4213
Zero-point vibrational energy (Hartree): 0.120638
Internal energy at 0 K (Hartree): -396.009195
Internal energy at 298.15 K (Hartree): -396.001474
Enthalpy at 298.15 K (Hartree): -396.00053
Free energy at 298.15 K (Hartree): -396.041576
Heat capacity at 298.15 K (cal/mol K): 28.2
Atomization energy at 0 K (kcal/mol): -1445.802071306
Atomization energy at 298.15 K (kcal/mol): -1454.287875513
Atomization enthalpy at 298.15 K (kcal/mol): -1462.58542702
Atomization free energy at 298.15 K (kcal/mol): -1345.125782364