Molecule SMILES: c1nc([nH]n1)N2CCC2
Rotational constants A, B, C (GHz): 5.12824, 1.10867, 0.94114
Dipole moment mu (Debye): 4.176
Isotropic polarizability alpha (Bohr^3): 75.3
HOMO energy (Hartree): -0.2099
LUMO energy (Hartree): 0.0333
HOMO-LUMO gap (Hartree): 0.2431
Electronic spatial extent r2 (Bohr^2): 1216.9437
Zero-point vibrational energy (Hartree): 0.139653
Internal energy at 0 K (Hartree): -414.193167
Internal energy at 298.15 K (Hartree): -414.185547
Enthalpy at 298.15 K (Hartree): -414.184603
Free energy at 298.15 K (Hartree): -414.226019
Heat capacity at 298.15 K (cal/mol K): 27.831
Atomization energy at 0 K (kcal/mol): -1645.127167611
Atomization energy at 298.15 K (kcal/mol): -1655.454083224
Atomization enthalpy at 298.15 K (kcal/mol): -1664.936999232
Atomization free energy at 298.15 K (kcal/mol): -1528.88175287