Molecule SMILES: OC1CNC1=NCC#N
Rotational constants A, B, C (GHz): 3.17993, 1.10083, 0.92948
Dipole moment mu (Debye): 2.0166
Isotropic polarizability alpha (Bohr^3): 71.8
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): 0.0098
HOMO-LUMO gap (Hartree): 0.258
Electronic spatial extent r2 (Bohr^2): 1248.7738
Zero-point vibrational energy (Hartree): 0.124021
Internal energy at 0 K (Hartree): -434.057718
Internal energy at 298.15 K (Hartree): -434.048651
Enthalpy at 298.15 K (Hartree): -434.047706
Free energy at 298.15 K (Hartree): -434.092464
Heat capacity at 298.15 K (cal/mol K): 31.705
Atomization energy at 0 K (kcal/mol): -1572.402639565
Atomization energy at 298.15 K (kcal/mol): -1580.9329969111
Atomization enthalpy at 298.15 K (kcal/mol): -1589.822289405
Atomization free energy at 298.15 K (kcal/mol): -1464.083291003