Molecule SMILES: CNc1ccnc(n1)O
Rotational constants A, B, C (GHz): 3.85057, 1.16988, 0.90238
Dipole moment mu (Debye): 3.2885
Isotropic polarizability alpha (Bohr^3): 76.6
HOMO energy (Hartree): -0.2207
LUMO energy (Hartree): -0.0117
HOMO-LUMO gap (Hartree): 0.209
Electronic spatial extent r2 (Bohr^2): 1242.8285
Zero-point vibrational energy (Hartree): 0.126905
Internal energy at 0 K (Hartree): -434.144617
Internal energy at 298.15 K (Hartree): -434.13653
Enthalpy at 298.15 K (Hartree): -434.135586
Free energy at 298.15 K (Hartree): -434.177705
Heat capacity at 298.15 K (cal/mol K): 29.8
Atomization energy at 0 K (kcal/mol): -1626.932544156
Atomization energy at 298.15 K (kcal/mol): -1636.077860322
Atomization enthalpy at 298.15 K (kcal/mol): -1644.967780325
Atomization free energy at 298.15 K (kcal/mol): -1517.572785672