Molecule SMILES: CC1(C#N)C2CN2C1=N
Rotational constants A, B, C (GHz): 2.45037, 1.52181, 1.38337
Dipole moment mu (Debye): 5.0749
Isotropic polarizability alpha (Bohr^3): 74.49
HOMO energy (Hartree): -0.2701
LUMO energy (Hartree): -0.0211
HOMO-LUMO gap (Hartree): 0.2491
Electronic spatial extent r2 (Bohr^2): 1016.425
Zero-point vibrational energy (Hartree): 0.12413
Internal energy at 0 K (Hartree): -396.898006
Internal energy at 298.15 K (Hartree): -396.889785
Enthalpy at 298.15 K (Hartree): -396.888841
Free energy at 298.15 K (Hartree): -396.93063
Heat capacity at 298.15 K (cal/mol K): 30.693
Atomization energy at 0 K (kcal/mol): -1608.85777492
Atomization energy at 298.15 K (kcal/mol): -1617.9196323891
Atomization enthalpy at 298.15 K (kcal/mol): -1626.809552392
Atomization free energy at 298.15 K (kcal/mol): -1499.462875932