Molecule SMILES: c1nc(nc(n1)O)C#N
Rotational constants A, B, C (GHz): 3.77025, 1.30812, 0.97116
Dipole moment mu (Debye): 2.8155
Isotropic polarizability alpha (Bohr^3): 64.96
HOMO energy (Hartree): -0.3041
LUMO energy (Hartree): -0.1002
HOMO-LUMO gap (Hartree): 0.2038
Electronic spatial extent r2 (Bohr^2): 1075.6112
Zero-point vibrational energy (Hartree): 0.068617
Internal energy at 0 K (Hartree): -447.794328
Internal energy at 298.15 K (Hartree): -447.787673
Enthalpy at 298.15 K (Hartree): -447.786729
Free energy at 298.15 K (Hartree): -447.825786
Heat capacity at 298.15 K (cal/mol K): 24.085
Atomization energy at 0 K (kcal/mol): -1259.204112539
Atomization energy at 298.15 K (kcal/mol): -1264.804630364
Atomization enthalpy at 298.15 K (kcal/mol): -1270.729570342
Atomization free energy at 298.15 K (kcal/mol): -1181.940811896