Molecule SMILES: N#CC1=CC2CN2C1
Rotational constants A, B, C (GHz): 6.22991, 1.42841, 1.28206
Dipole moment mu (Debye): 3.6888
Isotropic polarizability alpha (Bohr^3): 70.44
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): -0.0528
HOMO-LUMO gap (Hartree): 0.1915
Electronic spatial extent r2 (Bohr^2): 915.2545
Zero-point vibrational energy (Hartree): 0.109332
Internal energy at 0 K (Hartree): -341.579794
Internal energy at 298.15 K (Hartree): -341.57344
Enthalpy at 298.15 K (Hartree): -341.572495
Free energy at 298.15 K (Hartree): -341.610306
Heat capacity at 298.15 K (cal/mol K): 24.255
Atomization energy at 0 K (kcal/mol): -1461.971723218
Atomization energy at 298.15 K (kcal/mol): -1470.4280345021
Atomization enthalpy at 298.15 K (kcal/mol): -1478.131962495
Atomization free energy at 298.15 K (kcal/mol): -1367.372231432