Molecule SMILES: O=C1CC2(CC1N2)C#N
Rotational constants A, B, C (GHz): 4.14288, 1.22697, 1.10913
Dipole moment mu (Debye): 2.7027
Isotropic polarizability alpha (Bohr^3): 70.11
HOMO energy (Hartree): -0.2558
LUMO energy (Hartree): -0.0323
HOMO-LUMO gap (Hartree): 0.2235
Electronic spatial extent r2 (Bohr^2): 1061.7255
Zero-point vibrational energy (Hartree): 0.114202
Internal energy at 0 K (Hartree): -416.802927
Internal energy at 298.15 K (Hartree): -416.795825
Enthalpy at 298.15 K (Hartree): -416.794881
Free energy at 298.15 K (Hartree): -416.834532
Heat capacity at 298.15 K (cal/mol K): 27.595
Atomization energy at 0 K (kcal/mol): -1561.4657852041
Atomization energy at 298.15 K (kcal/mol): -1570.3412725001
Atomization enthalpy at 298.15 K (kcal/mol): -1578.638196498
Atomization free energy at 298.15 K (kcal/mol): -1458.1690186781