Molecule SMILES: O=C1C2CC3N2C13C#N
Rotational constants A, B, C (GHz): 2.94733, 1.68935, 1.22768
Dipole moment mu (Debye): 5.4988
Isotropic polarizability alpha (Bohr^3): 68.4
HOMO energy (Hartree): -0.2762
LUMO energy (Hartree): -0.0437
HOMO-LUMO gap (Hartree): 0.2326
Electronic spatial extent r2 (Bohr^2): 958.0058
Zero-point vibrational energy (Hartree): 0.09005
Internal energy at 0 K (Hartree): -415.570664
Internal energy at 298.15 K (Hartree): -415.563874
Enthalpy at 298.15 K (Hartree): -415.56293
Free energy at 298.15 K (Hartree): -415.602035
Heat capacity at 298.15 K (cal/mol K): 25.608
Atomization energy at 0 K (kcal/mol): -1416.0612822511
Atomization energy at 298.15 K (kcal/mol): -1423.3554468671
Atomization enthalpy at 298.15 K (kcal/mol): -1430.466378855
Atomization free energy at 298.15 K (kcal/mol): -1325.9886403911