Molecule SMILES: O=C1C2CC3(C#N)C2N13
Rotational constants A, B, C (GHz): 4.32368, 1.27409, 1.16545
Dipole moment mu (Debye): 4.6854
Isotropic polarizability alpha (Bohr^3): 67.55
HOMO energy (Hartree): -0.2777
LUMO energy (Hartree): -0.0338
HOMO-LUMO gap (Hartree): 0.2439
Electronic spatial extent r2 (Bohr^2): 1007.6917
Zero-point vibrational energy (Hartree): 0.089742
Internal energy at 0 K (Hartree): -415.570189
Internal energy at 298.15 K (Hartree): -415.563418
Enthalpy at 298.15 K (Hartree): -415.562474
Free energy at 298.15 K (Hartree): -415.601538
Heat capacity at 298.15 K (cal/mol K): 25.731
Atomization energy at 0 K (kcal/mol): -1415.7632154761
Atomization energy at 298.15 K (kcal/mol): -1423.0693027631
Atomization enthalpy at 298.15 K (kcal/mol): -1430.180234751
Atomization free energy at 298.15 K (kcal/mol): -1325.6767684181