Molecule SMILES: CN=c1cnn(nc1)C
Rotational constants A, B, C (GHz): 4.99895, 1.0501, 0.87752
Dipole moment mu (Debye): 2.3815
Isotropic polarizability alpha (Bohr^3): 87.83
HOMO energy (Hartree): -0.2098
LUMO energy (Hartree): -0.0427
HOMO-LUMO gap (Hartree): 0.167
Electronic spatial extent r2 (Bohr^2): 1313.1517
Zero-point vibrational energy (Hartree): 0.136122
Internal energy at 0 K (Hartree): -414.161872
Internal energy at 298.15 K (Hartree): -414.153054
Enthalpy at 298.15 K (Hartree): -414.15211
Free energy at 298.15 K (Hartree): -414.19639
Heat capacity at 298.15 K (cal/mol K): 30.944
Atomization energy at 0 K (kcal/mol): -1625.489273456
Atomization energy at 298.15 K (kcal/mol): -1635.064433287
Atomization enthalpy at 298.15 K (kcal/mol): -1644.547349295
Atomization free energy at 298.15 K (kcal/mol): -1510.289288709