Molecule SMILES: CC(=N)OCC(O)C#N
Rotational constants A, B, C (GHz): 2.90048, 0.88196, 0.73088
Dipole moment mu (Debye): 2.2521
Isotropic polarizability alpha (Bohr^3): 70.65
HOMO energy (Hartree): -0.2798
LUMO energy (Hartree): -0.0029
HOMO-LUMO gap (Hartree): 0.2769
Electronic spatial extent r2 (Bohr^2): 1527.7714
Zero-point vibrational energy (Hartree): 0.133681
Internal energy at 0 K (Hartree): -455.15315
Internal energy at 298.15 K (Hartree): -455.143087
Enthalpy at 298.15 K (Hartree): -455.142143
Free energy at 298.15 K (Hartree): -455.189333
Heat capacity at 298.15 K (cal/mol K): 34.631
Atomization energy at 0 K (kcal/mol): -1644.215397034
Atomization energy at 298.15 K (kcal/mol): -1653.00930816
Atomization enthalpy at 298.15 K (kcal/mol): -1662.492224168
Atomization free energy at 298.15 K (kcal/mol): -1530.164381266