Molecule SMILES: NCC(O)(CO)C#N
Rotational constants A, B, C (GHz): 2.71647, 1.70205, 1.32094
Dipole moment mu (Debye): 5.1989
Isotropic polarizability alpha (Bohr^3): 60.87
HOMO energy (Hartree): -0.2779
LUMO energy (Hartree): 0.0263
HOMO-LUMO gap (Hartree): 0.3042
Electronic spatial extent r2 (Bohr^2): 967.2643
Zero-point vibrational energy (Hartree): 0.12995
Internal energy at 0 K (Hartree): -417.055537
Internal energy at 298.15 K (Hartree): -417.046654
Enthalpy at 298.15 K (Hartree): -417.04571
Free energy at 298.15 K (Hartree): -417.088755
Heat capacity at 298.15 K (cal/mol K): 32.106
Atomization energy at 0 K (kcal/mol): -1486.810411965
Atomization energy at 298.15 K (kcal/mol): -1495.455603458
Atomization enthalpy at 298.15 K (kcal/mol): -1504.34615097
Atomization free energy at 298.15 K (kcal/mol): -1380.025950417