Molecule SMILES: c1c(nc[nH]1)CN2CC2
Rotational constants A, B, C (GHz): 5.14954, 0.92646, 0.84931
Dipole moment mu (Debye): 2.614
Isotropic polarizability alpha (Bohr^3): 78.04
HOMO energy (Hartree): -0.2151
LUMO energy (Hartree): 0.037
HOMO-LUMO gap (Hartree): 0.2521
Electronic spatial extent r2 (Bohr^2): 1365.1396
Zero-point vibrational energy (Hartree): 0.14997
Internal energy at 0 K (Hartree): -398.131446
Internal energy at 298.15 K (Hartree): -398.123489
Enthalpy at 298.15 K (Hartree): -398.122545
Free energy at 298.15 K (Hartree): -398.165062
Heat capacity at 298.15 K (cal/mol K): 29.701
Atomization energy at 0 K (kcal/mol): -1755.000855966
Atomization energy at 298.15 K (kcal/mol): -1766.0054812991
Atomization enthalpy at 298.15 K (kcal/mol): -1776.081393312
Atomization free energy at 298.15 K (kcal/mol): -1632.857484134