Molecule SMILES: NCC(C#N)C(O)CO
Rotational constants A, B, C (GHz): 2.47716, 1.03051, 0.75952
Dipole moment mu (Debye): 2.6884
Isotropic polarizability alpha (Bohr^3): 72.22
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): 0.0317
HOMO-LUMO gap (Hartree): 0.2774
Electronic spatial extent r2 (Bohr^2): 1467.7026
Zero-point vibrational energy (Hartree): 0.158358
Internal energy at 0 K (Hartree): -456.341201
Internal energy at 298.15 K (Hartree): -456.330696
Enthalpy at 298.15 K (Hartree): -456.329751
Free energy at 298.15 K (Hartree): -456.377037
Heat capacity at 298.15 K (cal/mol K): 37.212
Atomization energy at 0 K (kcal/mol): -1761.876472079
Atomization energy at 298.15 K (kcal/mol): -1772.170129715
Atomization enthalpy at 298.15 K (kcal/mol): -1782.838410224
Atomization free energy at 298.15 K (kcal/mol): -1634.236748916