Molecule SMILES: CC12CN1C=NC2C#C
Rotational constants A, B, C (GHz): 2.5154, 1.64228, 1.2772
Dipole moment mu (Debye): 1.9976
Isotropic polarizability alpha (Bohr^3): 77.8
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): -0.0057
HOMO-LUMO gap (Hartree): 0.2437
Electronic spatial extent r2 (Bohr^2): 1034.9791
Zero-point vibrational energy (Hartree): 0.135465
Internal energy at 0 K (Hartree): -380.818629
Internal energy at 298.15 K (Hartree): -380.810477
Enthalpy at 298.15 K (Hartree): -380.809533
Free energy at 298.15 K (Hartree): -380.851117
Heat capacity at 298.15 K (cal/mol K): 31.354
Atomization energy at 0 K (kcal/mol): -1707.652164371
Atomization energy at 298.15 K (kcal/mol): -1717.646500214
Atomization enthalpy at 298.15 K (kcal/mol): -1727.129416222
Atomization free energy at 298.15 K (kcal/mol): -1591.794550192