Molecule SMILES: NC1(C#N)C(O)C1O
Rotational constants A, B, C (GHz): 3.4717, 1.53617, 1.46406
Dipole moment mu (Debye): 2.755
Isotropic polarizability alpha (Bohr^3): 59.2
HOMO energy (Hartree): -0.2624
LUMO energy (Hartree): 0.0046
HOMO-LUMO gap (Hartree): 0.267
Electronic spatial extent r2 (Bohr^2): 891.4673
Zero-point vibrational energy (Hartree): 0.106946
Internal energy at 0 K (Hartree): -415.837648
Internal energy at 298.15 K (Hartree): -415.829805
Enthalpy at 298.15 K (Hartree): -415.828861
Free energy at 298.15 K (Hartree): -415.869524
Heat capacity at 298.15 K (cal/mol K): 29.161
Atomization energy at 0 K (kcal/mol): -1350.425723378
Atomization energy at 298.15 K (kcal/mol): -1357.946418743
Atomization enthalpy at 298.15 K (kcal/mol): -1365.650974245
Atomization free energy at 298.15 K (kcal/mol): -1256.170106524