Molecule SMILES: CC1(CNC=N1)C#N
Rotational constants A, B, C (GHz): 3.65185, 1.7013, 1.61958
Dipole moment mu (Debye): 5.4272
Isotropic polarizability alpha (Bohr^3): 65.93
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): 0.003
HOMO-LUMO gap (Hartree): 0.2473
Electronic spatial extent r2 (Bohr^2): 852.1274
Zero-point vibrational energy (Hartree): 0.120278
Internal energy at 0 K (Hartree): -358.868473
Internal energy at 298.15 K (Hartree): -358.861031
Enthalpy at 298.15 K (Hartree): -358.860086
Free energy at 298.15 K (Hartree): -358.900128
Heat capacity at 298.15 K (cal/mol K): 27.443
Atomization energy at 0 K (kcal/mol): -1494.173602571
Atomization energy at 298.15 K (kcal/mol): -1502.8351092981
Atomization enthalpy at 298.15 K (kcal/mol): -1511.132033296
Atomization free energy at 298.15 K (kcal/mol): -1393.297765767