Molecule SMILES: CC(N)(C#N)C(O)CO
Rotational constants A, B, C (GHz): 2.60151, 1.09454, 0.96753
Dipole moment mu (Debye): 4.0454
Isotropic polarizability alpha (Bohr^3): 72.08
HOMO energy (Hartree): -0.2713
LUMO energy (Hartree): 0.03
HOMO-LUMO gap (Hartree): 0.3013
Electronic spatial extent r2 (Bohr^2): 1287.7272
Zero-point vibrational energy (Hartree): 0.157593
Internal energy at 0 K (Hartree): -456.342175
Internal energy at 298.15 K (Hartree): -456.331762
Enthalpy at 298.15 K (Hartree): -456.330817
Free energy at 298.15 K (Hartree): -456.377199
Heat capacity at 298.15 K (cal/mol K): 38.144
Atomization energy at 0 K (kcal/mol): -1762.487665845
Atomization energy at 298.15 K (kcal/mol): -1772.8390543091
Atomization enthalpy at 298.15 K (kcal/mol): -1783.507334818
Atomization free energy at 298.15 K (kcal/mol): -1634.338405374