Molecule SMILES: C(#N)c1c(oc(n1)O)N
Rotational constants A, B, C (GHz): 3.15477, 1.31887, 0.93099
Dipole moment mu (Debye): 4.6426
Isotropic polarizability alpha (Bohr^3): 64.89
HOMO energy (Hartree): -0.2172
LUMO energy (Hartree): -0.0142
HOMO-LUMO gap (Hartree): 0.203
Electronic spatial extent r2 (Bohr^2): 1130.1222
Zero-point vibrational energy (Hartree): 0.078724
Internal energy at 0 K (Hartree): -468.853316
Internal energy at 298.15 K (Hartree): -468.845604
Enthalpy at 298.15 K (Hartree): -468.84466
Free energy at 298.15 K (Hartree): -468.88557
Heat capacity at 298.15 K (cal/mol K): 28.291
Atomization energy at 0 K (kcal/mol): -1308.147932012
Atomization energy at 298.15 K (kcal/mol): -1313.973725568
Atomization enthalpy at 298.15 K (kcal/mol): -1320.491661551
Atomization free energy at 298.15 K (kcal/mol): -1224.750730894