Molecule SMILES: CCc1nc(on1)CN
Rotational constants A, B, C (GHz): 3.21154, 1.04234, 0.83065
Dipole moment mu (Debye): 2.2129
Isotropic polarizability alpha (Bohr^3): 74.3
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): -0.0149
HOMO-LUMO gap (Hartree): 0.2337
Electronic spatial extent r2 (Bohr^2): 1409.5474
Zero-point vibrational energy (Hartree): 0.148177
Internal energy at 0 K (Hartree): -435.274302
Internal energy at 298.15 K (Hartree): -435.265096
Enthalpy at 298.15 K (Hartree): -435.264152
Free energy at 298.15 K (Hartree): -435.309433
Heat capacity at 298.15 K (cal/mol K): 32.307
Atomization energy at 0 K (kcal/mol): -1707.968428907
Atomization energy at 298.15 K (kcal/mol): -1718.18866799
Atomization enthalpy at 298.15 K (kcal/mol): -1728.264580003
Atomization free energy at 298.15 K (kcal/mol): -1586.519709538