Molecule SMILES: C(#N)c1c(oc(n1)N)N
Rotational constants A, B, C (GHz): 3.15082, 1.3136, 0.92922
Dipole moment mu (Debye): 6.1435
Isotropic polarizability alpha (Bohr^3): 69.75
HOMO energy (Hartree): -0.2057
LUMO energy (Hartree): -0.0082
HOMO-LUMO gap (Hartree): 0.1976
Electronic spatial extent r2 (Bohr^2): 1154.3494
Zero-point vibrational energy (Hartree): 0.091012
Internal energy at 0 K (Hartree): -448.976736
Internal energy at 298.15 K (Hartree): -448.968712
Enthalpy at 298.15 K (Hartree): -448.967767
Free energy at 298.15 K (Hartree): -449.009193
Heat capacity at 298.15 K (cal/mol K): 29.645
Atomization energy at 0 K (kcal/mol): -1373.324154297
Atomization energy at 298.15 K (kcal/mol): -1379.842717789
Atomization enthalpy at 298.15 K (kcal/mol): -1386.953022268
Atomization free energy at 298.15 K (kcal/mol): -1283.316773373