Molecule SMILES: OC1C2NC2C1CC#N
Rotational constants A, B, C (GHz): 3.35615, 1.26061, 1.06445
Dipole moment mu (Debye): 4.9491
Isotropic polarizability alpha (Bohr^3): 72.15
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): 0.0383
HOMO-LUMO gap (Hartree): 0.2844
Electronic spatial extent r2 (Bohr^2): 1123.4422
Zero-point vibrational energy (Hartree): 0.13667
Internal energy at 0 K (Hartree): -417.969913
Internal energy at 298.15 K (Hartree): -417.961741
Enthalpy at 298.15 K (Hartree): -417.960796
Free energy at 298.15 K (Hartree): -418.002871
Heat capacity at 298.15 K (cal/mol K): 30.838
Atomization energy at 0 K (kcal/mol): -1665.9083831641
Atomization energy at 298.15 K (kcal/mol): -1675.8895413181
Atomization enthalpy at 298.15 K (kcal/mol): -1685.371829817
Atomization free energy at 298.15 K (kcal/mol): -1550.0896745431