Molecule SMILES: CCCc1c(cn[nH]1)N
Rotational constants A, B, C (GHz): 3.02682, 0.99898, 0.79792
Dipole moment mu (Debye): 2.4262
Isotropic polarizability alpha (Bohr^3): 82.45
HOMO energy (Hartree): -0.196
LUMO energy (Hartree): 0.0293
HOMO-LUMO gap (Hartree): 0.2253
Electronic spatial extent r2 (Bohr^2): 1476.0473
Zero-point vibrational energy (Hartree): 0.172403
Internal energy at 0 K (Hartree): -399.353109
Internal energy at 298.15 K (Hartree): -399.343364
Enthalpy at 298.15 K (Hartree): -399.34242
Free energy at 298.15 K (Hartree): -399.388921
Heat capacity at 298.15 K (cal/mol K): 34.872
Atomization energy at 0 K (kcal/mol): -1893.7537635191
Atomization energy at 298.15 K (kcal/mol): -1905.4135082481
Atomization enthalpy at 298.15 K (kcal/mol): -1916.675412271
Atomization free energy at 298.15 K (kcal/mol): -1759.617439679