Molecule SMILES: NC(C#N)C(O)C1CO1
Rotational constants A, B, C (GHz): 3.79602, 0.97192, 0.9018
Dipole moment mu (Debye): 3.9455
Isotropic polarizability alpha (Bohr^3): 68.91
HOMO energy (Hartree): -0.2697
LUMO energy (Hartree): 0.0274
HOMO-LUMO gap (Hartree): 0.2971
Electronic spatial extent r2 (Bohr^2): 1296.4012
Zero-point vibrational energy (Hartree): 0.13558
Internal energy at 0 K (Hartree): -455.11695
Internal energy at 298.15 K (Hartree): -455.107758
Enthalpy at 298.15 K (Hartree): -455.106814
Free energy at 298.15 K (Hartree): -455.151388
Heat capacity at 298.15 K (cal/mol K): 33.131
Atomization energy at 0 K (kcal/mol): -1621.499571234
Atomization energy at 298.15 K (kcal/mol): -1630.840042699
Atomization enthalpy at 298.15 K (kcal/mol): -1640.322958707
Atomization free energy at 298.15 K (kcal/mol): -1506.353552261