Molecule SMILES: CCC1CC2=CC=NN12
Rotational constants A, B, C (GHz): 3.29714, 1.34979, 1.01934
Dipole moment mu (Debye): 2.8348
Isotropic polarizability alpha (Bohr^3): 82.45
HOMO energy (Hartree): -0.2327
LUMO energy (Hartree): 0.0346
HOMO-LUMO gap (Hartree): 0.2673
Electronic spatial extent r2 (Bohr^2): 1191.9173
Zero-point vibrational energy (Hartree): 0.161493
Internal energy at 0 K (Hartree): -382.066208
Internal energy at 298.15 K (Hartree): -382.058138
Enthalpy at 298.15 K (Hartree): -382.057194
Free energy at 298.15 K (Hartree): -382.099389
Heat capacity at 298.15 K (cal/mol K): 30.278
Atomization energy at 0 K (kcal/mol): -1862.6675951681
Atomization energy at 298.15 K (kcal/mol): -1874.4904922371
Atomization enthalpy at 298.15 K (kcal/mol): -1885.159400255
Atomization free energy at 298.15 K (kcal/mol): -1733.873882954