Molecule SMILES: OC1CNC1C#N
Rotational constants A, B, C (GHz): 4.58441, 2.3172, 1.74353
Dipole moment mu (Debye): 4.6699
Isotropic polarizability alpha (Bohr^3): 54.37
HOMO energy (Hartree): -0.2601
LUMO energy (Hartree): 0.0091
HOMO-LUMO gap (Hartree): 0.2692
Electronic spatial extent r2 (Bohr^2): 701.7786
Zero-point vibrational energy (Hartree): 0.102626
Internal energy at 0 K (Hartree): -340.612805
Internal energy at 298.15 K (Hartree): -340.606107
Enthalpy at 298.15 K (Hartree): -340.605162
Free energy at 298.15 K (Hartree): -340.643702
Heat capacity at 298.15 K (cal/mol K): 23.888
Atomization energy at 0 K (kcal/mol): -1249.858621002
Atomization energy at 298.15 K (kcal/mol): -1257.209261428
Atomization enthalpy at 298.15 K (kcal/mol): -1264.320820925
Atomization free energy at 298.15 K (kcal/mol): -1164.371814914