Molecule SMILES: CC1CNC2=CNN=C12
Rotational constants A, B, C (GHz): 2.9516, 1.63293, 1.09953
Dipole moment mu (Debye): 2.0349
Isotropic polarizability alpha (Bohr^3): 78.45
HOMO energy (Hartree): -0.1868
LUMO energy (Hartree): 0.0273
HOMO-LUMO gap (Hartree): 0.2141
Electronic spatial extent r2 (Bohr^2): 1088.3428
Zero-point vibrational energy (Hartree): 0.151522
Internal energy at 0 K (Hartree): -398.143429
Internal energy at 298.15 K (Hartree): -398.135785
Enthalpy at 298.15 K (Hartree): -398.13484
Free energy at 298.15 K (Hartree): -398.175367
Heat capacity at 298.15 K (cal/mol K): 29.918
Atomization energy at 0 K (kcal/mol): -1762.5202963131
Atomization energy at 298.15 K (kcal/mol): -1773.7213319631
Atomization enthalpy at 298.15 K (kcal/mol): -1783.796616467
Atomization free energy at 298.15 K (kcal/mol): -1639.323964379