Molecule SMILES: Cc1cn2c(n1)CC2
Rotational constants A, B, C (GHz): 6.39103, 1.59322, 1.30713
Dipole moment mu (Debye): 3.3798
Isotropic polarizability alpha (Bohr^3): 72.94
HOMO energy (Hartree): -0.2068
LUMO energy (Hartree): 0.0468
HOMO-LUMO gap (Hartree): 0.2536
Electronic spatial extent r2 (Bohr^2): 935.3847
Zero-point vibrational energy (Hartree): 0.132359
Internal energy at 0 K (Hartree): -342.795786
Internal energy at 298.15 K (Hartree): -342.788605
Enthalpy at 298.15 K (Hartree): -342.78766
Free energy at 298.15 K (Hartree): -342.827983
Heat capacity at 298.15 K (cal/mol K): 26.027
Atomization energy at 0 K (kcal/mol): -1597.166027232
Atomization energy at 298.15 K (kcal/mol): -1606.8804940611
Atomization enthalpy at 298.15 K (kcal/mol): -1615.770414064
Atomization free energy at 298.15 K (kcal/mol): -1490.252926339