Molecule SMILES: C1c2c(oc(n2)N)CN1
Rotational constants A, B, C (GHz): 4.78754, 1.23884, 1.00071
Dipole moment mu (Debye): 2.6426
Isotropic polarizability alpha (Bohr^3): 72.08
HOMO energy (Hartree): -0.196
LUMO energy (Hartree): 0.0306
HOMO-LUMO gap (Hartree): 0.2266
Electronic spatial extent r2 (Bohr^2): 1137.5397
Zero-point vibrational energy (Hartree): 0.127973
Internal energy at 0 K (Hartree): -434.08226
Internal energy at 298.15 K (Hartree): -434.074671
Enthalpy at 298.15 K (Hartree): -434.073727
Free energy at 298.15 K (Hartree): -434.114761
Heat capacity at 298.15 K (cal/mol K): 28.447
Atomization energy at 0 K (kcal/mol): -1587.802965443
Atomization energy at 298.15 K (kcal/mol): -1597.2607810911
Atomization enthalpy at 298.15 K (kcal/mol): -1606.150701094
Atomization free energy at 298.15 K (kcal/mol): -1478.074859176