Molecule SMILES: CCc1cnc(nn1)C
Rotational constants A, B, C (GHz): 4.61486, 1.01185, 0.89891
Dipole moment mu (Debye): 2.267
Isotropic polarizability alpha (Bohr^3): 82.2
HOMO energy (Hartree): -0.2274
LUMO energy (Hartree): -0.0654
HOMO-LUMO gap (Hartree): 0.162
Electronic spatial extent r2 (Bohr^2): 1349.4466
Zero-point vibrational energy (Hartree): 0.147528
Internal energy at 0 K (Hartree): -398.15918
Internal energy at 298.15 K (Hartree): -398.150332
Enthalpy at 298.15 K (Hartree): -398.149388
Free energy at 298.15 K (Hartree): -398.193791
Heat capacity at 298.15 K (cal/mol K): 31.586
Atomization energy at 0 K (kcal/mol): -1772.404190572
Atomization energy at 298.15 K (kcal/mol): -1782.8497053861
Atomization enthalpy at 298.15 K (kcal/mol): -1792.925617399
Atomization free energy at 298.15 K (kcal/mol): -1650.885190195