Molecule SMILES: OCC1NC1C(O)C#N
Rotational constants A, B, C (GHz): 3.56382, 0.86456, 0.76444
Dipole moment mu (Debye): 2.9852
Isotropic polarizability alpha (Bohr^3): 69.59
HOMO energy (Hartree): -0.2675
LUMO energy (Hartree): 0.0018
HOMO-LUMO gap (Hartree): 0.2693
Electronic spatial extent r2 (Bohr^2): 1451.6518
Zero-point vibrational energy (Hartree): 0.135145
Internal energy at 0 K (Hartree): -455.108923
Internal energy at 298.15 K (Hartree): -455.09931
Enthalpy at 298.15 K (Hartree): -455.098366
Free energy at 298.15 K (Hartree): -455.144666
Heat capacity at 298.15 K (cal/mol K): 33.819
Atomization energy at 0 K (kcal/mol): -1616.4625564911
Atomization energy at 298.15 K (kcal/mol): -1625.5388466671
Atomization enthalpy at 298.15 K (kcal/mol): -1635.021762675
Atomization free energy at 298.15 K (kcal/mol): -1502.135436763