Molecule SMILES: CCCc1ccnn1C
Rotational constants A, B, C (GHz): 3.22229, 1.01399, 0.8269
Dipole moment mu (Debye): 2.6459
Isotropic polarizability alpha (Bohr^3): 85.97
HOMO energy (Hartree): -0.2267
LUMO energy (Hartree): 0.0283
HOMO-LUMO gap (Hartree): 0.255
Electronic spatial extent r2 (Bohr^2): 1454.8643
Zero-point vibrational energy (Hartree): 0.183457
Internal energy at 0 K (Hartree): -383.304532
Internal energy at 298.15 K (Hartree): -383.294914
Enthalpy at 298.15 K (Hartree): -383.293969
Free energy at 298.15 K (Hartree): -383.340247
Heat capacity at 298.15 K (cal/mol K): 34.341
Atomization energy at 0 K (kcal/mol): -2011.8754301701
Atomization energy at 298.15 K (kcal/mol): -2024.5040487951
Atomization enthalpy at 298.15 K (kcal/mol): -2036.358321314
Atomization free energy at 298.15 K (kcal/mol): -1871.3008639901