Molecule SMILES: OC1C2CC(C#N)C1N2
Rotational constants A, B, C (GHz): 2.8753, 1.55533, 1.32666
Dipole moment mu (Debye): 3.9137
Isotropic polarizability alpha (Bohr^3): 71.78
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): 0.0354
HOMO-LUMO gap (Hartree): 0.2869
Electronic spatial extent r2 (Bohr^2): 989.8642
Zero-point vibrational energy (Hartree): 0.138445
Internal energy at 0 K (Hartree): -417.992489
Internal energy at 298.15 K (Hartree): -417.984927
Enthalpy at 298.15 K (Hartree): -417.983982
Free energy at 298.15 K (Hartree): -418.024441
Heat capacity at 298.15 K (cal/mol K): 29.378
Atomization energy at 0 K (kcal/mol): -1680.075026348
Atomization energy at 298.15 K (kcal/mol): -1690.4389649921
Atomization enthalpy at 298.15 K (kcal/mol): -1699.921253491
Atomization free energy at 298.15 K (kcal/mol): -1563.6250436731