Molecule SMILES: CNCC(O)(CO)C#N
Rotational constants A, B, C (GHz): 2.56764, 1.04282, 0.87636
Dipole moment mu (Debye): 5.0254
Isotropic polarizability alpha (Bohr^3): 72.81
HOMO energy (Hartree): -0.2598
LUMO energy (Hartree): 0.0259
HOMO-LUMO gap (Hartree): 0.2857
Electronic spatial extent r2 (Bohr^2): 1392.7608
Zero-point vibrational energy (Hartree): 0.157981
Internal energy at 0 K (Hartree): -456.337165
Internal energy at 298.15 K (Hartree): -456.326904
Enthalpy at 298.15 K (Hartree): -456.32596
Free energy at 298.15 K (Hartree): -456.372538
Heat capacity at 298.15 K (cal/mol K): 36.702
Atomization energy at 0 K (kcal/mol): -1759.3438457551
Atomization energy at 298.15 K (kcal/mol): -1769.790615587
Atomization enthalpy at 298.15 K (kcal/mol): -1780.459523605
Atomization free energy at 298.15 K (kcal/mol): -1631.413585925