Molecule SMILES: OC1C2CNC12C#N
Rotational constants A, B, C (GHz): 3.61407, 1.77801, 1.49279
Dipole moment mu (Debye): 3.6511
Isotropic polarizability alpha (Bohr^3): 63.27
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): -0.0043
HOMO-LUMO gap (Hartree): 0.2457
Electronic spatial extent r2 (Bohr^2): 847.8124
Zero-point vibrational energy (Hartree): 0.108398
Internal energy at 0 K (Hartree): -378.677276
Internal energy at 298.15 K (Hartree): -378.670395
Enthalpy at 298.15 K (Hartree): -378.669451
Free energy at 298.15 K (Hartree): -378.708283
Heat capacity at 298.15 K (cal/mol K): 26.094
Atomization energy at 0 K (kcal/mol): -1386.466702793
Atomization energy at 298.15 K (kcal/mol): -1394.591689325
Atomization enthalpy at 298.15 K (kcal/mol): -1402.296244827
Atomization free energy at 298.15 K (kcal/mol): -1291.92180429