Molecule SMILES: CC1=NC(C#N)C2CN12
Rotational constants A, B, C (GHz): 3.25275, 1.3454, 1.11106
Dipole moment mu (Debye): 3.9685
Isotropic polarizability alpha (Bohr^3): 73.84
HOMO energy (Hartree): -0.2641
LUMO energy (Hartree): -0.0161
HOMO-LUMO gap (Hartree): 0.248
Electronic spatial extent r2 (Bohr^2): 1098.5409
Zero-point vibrational energy (Hartree): 0.12528
Internal energy at 0 K (Hartree): -396.930491
Internal energy at 298.15 K (Hartree): -396.92265
Enthalpy at 298.15 K (Hartree): -396.921706
Free energy at 298.15 K (Hartree): -396.963001
Heat capacity at 298.15 K (cal/mol K): 29.167
Atomization energy at 0 K (kcal/mol): -1629.242404785
Atomization energy at 298.15 K (kcal/mol): -1638.542715674
Atomization enthalpy at 298.15 K (kcal/mol): -1647.432635677
Atomization free energy at 298.15 K (kcal/mol): -1519.775969771