Molecule SMILES: CNC(C#N)C(O)CO
Rotational constants A, B, C (GHz): 1.85035, 1.12227, 1.00336
Dipole moment mu (Debye): 3.3294
Isotropic polarizability alpha (Bohr^3): 72.66
HOMO energy (Hartree): -0.2561
LUMO energy (Hartree): 0.0249
HOMO-LUMO gap (Hartree): 0.2809
Electronic spatial extent r2 (Bohr^2): 1345.1485
Zero-point vibrational energy (Hartree): 0.158194
Internal energy at 0 K (Hartree): -456.332241
Internal energy at 298.15 K (Hartree): -456.321755
Enthalpy at 298.15 K (Hartree): -456.320811
Free energy at 298.15 K (Hartree): -456.368357
Heat capacity at 298.15 K (cal/mol K): 36.884
Atomization energy at 0 K (kcal/mol): -1756.253991439
Atomization energy at 298.15 K (kcal/mol): -1766.559571746
Atomization enthalpy at 298.15 K (kcal/mol): -1777.228479764
Atomization free energy at 298.15 K (kcal/mol): -1628.789970796