Molecule SMILES: OC1CNC(=NC1)C#N
Rotational constants A, B, C (GHz): 4.87891, 0.98434, 0.84274
Dipole moment mu (Debye): 4.5874
Isotropic polarizability alpha (Bohr^3): 72.84
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): -0.037
HOMO-LUMO gap (Hartree): 0.208
Electronic spatial extent r2 (Bohr^2): 1289.5328
Zero-point vibrational energy (Hartree): 0.125518
Internal energy at 0 K (Hartree): -434.083692
Internal energy at 298.15 K (Hartree): -434.075045
Enthalpy at 298.15 K (Hartree): -434.074101
Free energy at 298.15 K (Hartree): -434.117308
Heat capacity at 298.15 K (cal/mol K): 31.203
Atomization energy at 0 K (kcal/mol): -1588.701558331
Atomization energy at 298.15 K (kcal/mol): -1597.495469457
Atomization enthalpy at 298.15 K (kcal/mol): -1606.38538946
Atomization free energy at 298.15 K (kcal/mol): -1479.673124599