Molecule SMILES: CNc1cc(ncn1)O
Rotational constants A, B, C (GHz): 3.14852, 1.27785, 0.91418
Dipole moment mu (Debye): 2.5057
Isotropic polarizability alpha (Bohr^3): 76.33
HOMO energy (Hartree): -0.2229
LUMO energy (Hartree): -0.0022
HOMO-LUMO gap (Hartree): 0.2208
Electronic spatial extent r2 (Bohr^2): 1223.1666
Zero-point vibrational energy (Hartree): 0.126832
Internal energy at 0 K (Hartree): -434.144111
Internal energy at 298.15 K (Hartree): -434.135967
Enthalpy at 298.15 K (Hartree): -434.135023
Free energy at 298.15 K (Hartree): -434.177334
Heat capacity at 298.15 K (cal/mol K): 29.896
Atomization energy at 0 K (kcal/mol): -1626.615024602
Atomization energy at 298.15 K (kcal/mol): -1635.724572755
Atomization enthalpy at 298.15 K (kcal/mol): -1644.614492758
Atomization free energy at 298.15 K (kcal/mol): -1517.339979833