Molecule SMILES: OCCC1(CN1)C#N
Rotational constants A, B, C (GHz): 2.87408, 1.64814, 1.28329
Dipole moment mu (Debye): 4.3321
Isotropic polarizability alpha (Bohr^3): 65.4
HOMO energy (Hartree): -0.2657
LUMO energy (Hartree): 0.0257
HOMO-LUMO gap (Hartree): 0.2913
Electronic spatial extent r2 (Bohr^2): 978.2415
Zero-point vibrational energy (Hartree): 0.130357
Internal energy at 0 K (Hartree): -379.900085
Internal energy at 298.15 K (Hartree): -379.891723
Enthalpy at 298.15 K (Hartree): -379.890778
Free energy at 298.15 K (Hartree): -379.933258
Heat capacity at 298.15 K (cal/mol K): 29.886
Atomization energy at 0 K (kcal/mol): -1525.93873566
Atomization energy at 298.15 K (kcal/mol): -1534.9114868511
Atomization enthalpy at 298.15 K (kcal/mol): -1543.801406854
Atomization free energy at 298.15 K (kcal/mol): -1419.3820598791