Molecule SMILES: OCC1C(C#N)N1C=O
Rotational constants A, B, C (GHz): 2.05547, 1.43654, 1.09811
Dipole moment mu (Debye): 6.3619
Isotropic polarizability alpha (Bohr^3): 67.76
HOMO energy (Hartree): -0.2689
LUMO energy (Hartree): -0.0186
HOMO-LUMO gap (Hartree): 0.2503
Electronic spatial extent r2 (Bohr^2): 1130.1738
Zero-point vibrational energy (Hartree): 0.111115
Internal energy at 0 K (Hartree): -453.931264
Internal energy at 298.15 K (Hartree): -453.922242
Enthalpy at 298.15 K (Hartree): -453.921298
Free energy at 298.15 K (Hartree): -453.965618
Heat capacity at 298.15 K (cal/mol K): 31.176
Atomization energy at 0 K (kcal/mol): -1505.322554974
Atomization energy at 298.15 K (kcal/mol): -1512.992597481
Atomization enthalpy at 298.15 K (kcal/mol): -1521.289521479
Atomization free energy at 298.15 K (kcal/mol): -1403.494787017