Molecule SMILES: C(C1CN1)C1=NC=CN1
Rotational constants A, B, C (GHz): 5.06872, 0.98289, 0.85343
Dipole moment mu (Debye): 2.3395
Isotropic polarizability alpha (Bohr^3): 77.84
HOMO energy (Hartree): -0.216
LUMO energy (Hartree): 0.0328
HOMO-LUMO gap (Hartree): 0.2488
Electronic spatial extent r2 (Bohr^2): 1332.166
Zero-point vibrational energy (Hartree): 0.151067
Internal energy at 0 K (Hartree): -398.141458
Internal energy at 298.15 K (Hartree): -398.13367
Enthalpy at 298.15 K (Hartree): -398.132725
Free energy at 298.15 K (Hartree): -398.174446
Heat capacity at 298.15 K (cal/mol K): 29.451
Atomization energy at 0 K (kcal/mol): -1761.283476074
Atomization energy at 298.15 K (kcal/mol): -1772.394150428
Atomization enthalpy at 298.15 K (kcal/mol): -1782.469434932
Atomization free energy at 298.15 K (kcal/mol): -1638.74602859