Molecule SMILES: OCC1NC(C#N)C1=O
Rotational constants A, B, C (GHz): 2.53092, 1.13864, 0.93207
Dipole moment mu (Debye): 4.2797
Isotropic polarizability alpha (Bohr^3): 67.48
HOMO energy (Hartree): -0.2697
LUMO energy (Hartree): -0.0596
HOMO-LUMO gap (Hartree): 0.2101
Electronic spatial extent r2 (Bohr^2): 1246.7842
Zero-point vibrational energy (Hartree): 0.111924
Internal energy at 0 K (Hartree): -453.933035
Internal energy at 298.15 K (Hartree): -453.924339
Enthalpy at 298.15 K (Hartree): -453.923395
Free energy at 298.15 K (Hartree): -453.967533
Heat capacity at 298.15 K (cal/mol K): 30.683
Atomization energy at 0 K (kcal/mol): -1506.4338734131
Atomization energy at 298.15 K (kcal/mol): -1514.308483854
Atomization enthalpy at 298.15 K (kcal/mol): -1522.605407852
Atomization free energy at 298.15 K (kcal/mol): -1404.6964667521