Molecule SMILES: c1c(oc(n1)N)C#N
Rotational constants A, B, C (GHz): 6.61705, 1.40759, 1.16145
Dipole moment mu (Debye): 5.0286
Isotropic polarizability alpha (Bohr^3): 63.03
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): -0.038
HOMO-LUMO gap (Hartree): 0.1957
Electronic spatial extent r2 (Bohr^2): 925.377
Zero-point vibrational energy (Hartree): 0.074215
Internal energy at 0 K (Hartree): -393.630217
Internal energy at 298.15 K (Hartree): -393.62366
Enthalpy at 298.15 K (Hartree): -393.622716
Free energy at 298.15 K (Hartree): -393.66093
Heat capacity at 298.15 K (cal/mol K): 23.929
Atomization energy at 0 K (kcal/mol): -1208.675205332
Atomization energy at 298.15 K (kcal/mol): -1214.337219039
Atomization enthalpy at 298.15 K (kcal/mol): -1220.262786526
Atomization free energy at 298.15 K (kcal/mol): -1133.694154922