Molecule SMILES: CNC12CC1OC2C#N
Rotational constants A, B, C (GHz): 2.18732, 1.5593, 1.10586
Dipole moment mu (Debye): 4.3183
Isotropic polarizability alpha (Bohr^3): 73.11
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): -0.002
HOMO-LUMO gap (Hartree): 0.2354
Electronic spatial extent r2 (Bohr^2): 1128.0918
Zero-point vibrational energy (Hartree): 0.13537
Internal energy at 0 K (Hartree): -417.956271
Internal energy at 298.15 K (Hartree): -417.947671
Enthalpy at 298.15 K (Hartree): -417.946727
Free energy at 298.15 K (Hartree): -417.989792
Heat capacity at 298.15 K (cal/mol K): 31.595
Atomization energy at 0 K (kcal/mol): -1657.3479053861
Atomization energy at 298.15 K (kcal/mol): -1667.0604896881
Atomization enthalpy at 298.15 K (kcal/mol): -1676.543405696
Atomization free energy at 298.15 K (kcal/mol): -1541.882484332