Molecule SMILES: C1CC2C1N1C=NC=C21
Rotational constants A, B, C (GHz): 4.09965, 1.50395, 1.29119
Dipole moment mu (Debye): 4.1318
Isotropic polarizability alpha (Bohr^3): 78.13
HOMO energy (Hartree): -0.2147
LUMO energy (Hartree): 0.0352
HOMO-LUMO gap (Hartree): 0.2499
Electronic spatial extent r2 (Bohr^2): 986.8103
Zero-point vibrational energy (Hartree): 0.139902
Internal energy at 0 K (Hartree): -380.855928
Internal energy at 298.15 K (Hartree): -380.849378
Enthalpy at 298.15 K (Hartree): -380.848434
Free energy at 298.15 K (Hartree): -380.887099
Heat capacity at 298.15 K (cal/mol K): 26.007
Atomization energy at 0 K (kcal/mol): -1731.057622562
Atomization energy at 298.15 K (kcal/mol): -1742.0572278231
Atomization enthalpy at 298.15 K (kcal/mol): -1751.540143831
Atomization free energy at 298.15 K (kcal/mol): -1614.37357903