Molecule SMILES: CC1CNC2=C1C=CN2
Rotational constants A, B, C (GHz): 2.99333, 1.56072, 1.13372
Dipole moment mu (Debye): 1.5145
Isotropic polarizability alpha (Bohr^3): 82.03
HOMO energy (Hartree): -0.17
LUMO energy (Hartree): 0.0546
HOMO-LUMO gap (Hartree): 0.2246
Electronic spatial extent r2 (Bohr^2): 1100.4588
Zero-point vibrational energy (Hartree): 0.162795
Internal energy at 0 K (Hartree): -382.099207
Internal energy at 298.15 K (Hartree): -382.091315
Enthalpy at 298.15 K (Hartree): -382.090371
Free energy at 298.15 K (Hartree): -382.131458
Heat capacity at 298.15 K (cal/mol K): 31.107
Atomization energy at 0 K (kcal/mol): -1883.374764659
Atomization energy at 298.15 K (kcal/mol): -1895.3093583301
Atomization enthalpy at 298.15 K (kcal/mol): -1905.978266348
Atomization free energy at 298.15 K (kcal/mol): -1753.997469075