Molecule SMILES: c1nc([nH]n1)CN2CC2
Rotational constants A, B, C (GHz): 5.20919, 0.95855, 0.88756
Dipole moment mu (Debye): 3.5408
Isotropic polarizability alpha (Bohr^3): 73.76
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): 0.0154
HOMO-LUMO gap (Hartree): 0.2675
Electronic spatial extent r2 (Bohr^2): 1308.0286
Zero-point vibrational energy (Hartree): 0.13902
Internal energy at 0 K (Hartree): -414.180691
Internal energy at 298.15 K (Hartree): -414.173024
Enthalpy at 298.15 K (Hartree): -414.17208
Free energy at 298.15 K (Hartree): -414.213926
Heat capacity at 298.15 K (cal/mol K): 28.097
Atomization energy at 0 K (kcal/mol): -1637.298365327
Atomization energy at 298.15 K (kcal/mol): -1647.595788017
Atomization enthalpy at 298.15 K (kcal/mol): -1657.078704025
Atomization free energy at 298.15 K (kcal/mol): -1521.293286533