Molecule SMILES: CCCc1cnccn1
Rotational constants A, B, C (GHz): 4.65382, 0.8824, 0.78885
Dipole moment mu (Debye): 0.675
Isotropic polarizability alpha (Bohr^3): 85.3
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): -0.0461
HOMO-LUMO gap (Hartree): 0.1966
Electronic spatial extent r2 (Bohr^2): 1488.8703
Zero-point vibrational energy (Hartree): 0.161155
Internal energy at 0 K (Hartree): -382.130166
Internal energy at 298.15 K (Hartree): -382.1217
Enthalpy at 298.15 K (Hartree): -382.120756
Free energy at 298.15 K (Hartree): -382.164408
Heat capacity at 298.15 K (cal/mol K): 30.91
Atomization energy at 0 K (kcal/mol): -1902.80181579
Atomization energy at 298.15 K (kcal/mol): -1914.376219295
Atomization enthalpy at 298.15 K (kcal/mol): -1925.045127313
Atomization free energy at 298.15 K (kcal/mol): -1774.673890625