Molecule SMILES: OCCNC(CO)C#N
Rotational constants A, B, C (GHz): 2.76592, 1.06118, 0.85959
Dipole moment mu (Debye): 1.7205
Isotropic polarizability alpha (Bohr^3): 72.83
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): 0.0163
HOMO-LUMO gap (Hartree): 0.2538
Electronic spatial extent r2 (Bohr^2): 1350.2083
Zero-point vibrational energy (Hartree): 0.15905
Internal energy at 0 K (Hartree): -456.329392
Internal energy at 298.15 K (Hartree): -456.319488
Enthalpy at 298.15 K (Hartree): -456.318544
Free energy at 298.15 K (Hartree): -456.364384
Heat capacity at 298.15 K (cal/mol K): 35.805
Atomization energy at 0 K (kcal/mol): -1754.466218298
Atomization energy at 298.15 K (kcal/mol): -1765.137008843
Atomization enthalpy at 298.15 K (kcal/mol): -1775.805916861
Atomization free energy at 298.15 K (kcal/mol): -1626.296877539