Molecule SMILES: NC1C(C#N)C1(O)CO
Rotational constants A, B, C (GHz): 2.32941, 1.29825, 1.04363
Dipole moment mu (Debye): 6.2648
Isotropic polarizability alpha (Bohr^3): 70.48
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): 0.0302
HOMO-LUMO gap (Hartree): 0.271
Electronic spatial extent r2 (Bohr^2): 1188.6162
Zero-point vibrational energy (Hartree): 0.134495
Internal energy at 0 K (Hartree): -455.124237
Internal energy at 298.15 K (Hartree): -455.114366
Enthalpy at 298.15 K (Hartree): -455.113422
Free energy at 298.15 K (Hartree): -455.158988
Heat capacity at 298.15 K (cal/mol K): 35.337
Atomization energy at 0 K (kcal/mol): -1626.072229317
Atomization energy at 298.15 K (kcal/mol): -1634.986622171
Atomization enthalpy at 298.15 K (kcal/mol): -1644.469538179
Atomization free energy at 298.15 K (kcal/mol): -1511.122620661