Molecule SMILES: CCCn1ccnc1
Rotational constants A, B, C (GHz): 6.58514, 1.07411, 0.99507
Dipole moment mu (Debye): 4.1204
Isotropic polarizability alpha (Bohr^3): 73.5
HOMO energy (Hartree): -0.2194
LUMO energy (Hartree): 0.0341
HOMO-LUMO gap (Hartree): 0.2535
Electronic spatial extent r2 (Bohr^2): 1208.7157
Zero-point vibrational energy (Hartree): 0.155792
Internal energy at 0 K (Hartree): -344.027131
Internal energy at 298.15 K (Hartree): -344.019219
Enthalpy at 298.15 K (Hartree): -344.018275
Free energy at 298.15 K (Hartree): -344.060359
Heat capacity at 298.15 K (cal/mol K): 28.518
Atomization energy at 0 K (kcal/mol): -1741.994476923
Atomization energy at 298.15 K (kcal/mol): -1753.0273401611
Atomization enthalpy at 298.15 K (kcal/mol): -1763.103879683
Atomization free energy at 298.15 K (kcal/mol): -1622.357376037