Molecule SMILES: CCn1nc(nn1)C
Rotational constants A, B, C (GHz): 5.17189, 1.39558, 1.19236
Dipole moment mu (Debye): 2.6842
Isotropic polarizability alpha (Bohr^3): 67.36
HOMO energy (Hartree): -0.2734
LUMO energy (Hartree): -0.0151
HOMO-LUMO gap (Hartree): 0.2583
Electronic spatial extent r2 (Bohr^2): 1036.8102
Zero-point vibrational energy (Hartree): 0.131115
Internal energy at 0 K (Hartree): -376.10792
Internal energy at 298.15 K (Hartree): -376.099821
Enthalpy at 298.15 K (Hartree): -376.098877
Free energy at 298.15 K (Hartree): -376.142111
Heat capacity at 298.15 K (cal/mol K): 27.557
Atomization energy at 0 K (kcal/mol): -1495.481958836
Atomization energy at 298.15 K (kcal/mol): -1504.619117385
Atomization enthalpy at 298.15 K (kcal/mol): -1513.509664897
Atomization free energy at 298.15 K (kcal/mol): -1389.203897051