Molecule SMILES: CCCc1ccncn1
Rotational constants A, B, C (GHz): 4.72866, 0.8765, 0.78663
Dipole moment mu (Debye): 2.37
Isotropic polarizability alpha (Bohr^3): 84.3
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): -0.0354
HOMO-LUMO gap (Hartree): 0.212
Electronic spatial extent r2 (Bohr^2): 1489.9609
Zero-point vibrational energy (Hartree): 0.161401
Internal energy at 0 K (Hartree): -382.137226
Internal energy at 298.15 K (Hartree): -382.128749
Enthalpy at 298.15 K (Hartree): -382.127805
Free energy at 298.15 K (Hartree): -382.171525
Heat capacity at 298.15 K (cal/mol K): 30.846
Atomization energy at 0 K (kcal/mol): -1907.23202933
Atomization energy at 298.15 K (kcal/mol): -1918.7995302361
Atomization enthalpy at 298.15 K (kcal/mol): -1929.468438254
Atomization free energy at 298.15 K (kcal/mol): -1779.139872178