Molecule SMILES: NC(C#N)C(CO)CO
Rotational constants A, B, C (GHz): 2.11278, 1.20625, 0.84723
Dipole moment mu (Debye): 5.8322
Isotropic polarizability alpha (Bohr^3): 71.96
HOMO energy (Hartree): -0.2591
LUMO energy (Hartree): 0.0227
HOMO-LUMO gap (Hartree): 0.2818
Electronic spatial extent r2 (Bohr^2): 1355.639
Zero-point vibrational energy (Hartree): 0.15818
Internal energy at 0 K (Hartree): -456.326584
Internal energy at 298.15 K (Hartree): -456.316062
Enthalpy at 298.15 K (Hartree): -456.315118
Free energy at 298.15 K (Hartree): -456.362291
Heat capacity at 298.15 K (cal/mol K): 37.463
Atomization energy at 0 K (kcal/mol): -1752.704173026
Atomization energy at 298.15 K (kcal/mol): -1762.987163009
Atomization enthalpy at 298.15 K (kcal/mol): -1773.656071027
Atomization free energy at 298.15 K (kcal/mol): -1624.983501202