Molecule SMILES: OCC(O)C#CC1CN1
Rotational constants A, B, C (GHz): 5.21729, 0.57989, 0.54457
Dipole moment mu (Debye): 1.3547
Isotropic polarizability alpha (Bohr^3): 80.64
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): 0.0102
HOMO-LUMO gap (Hartree): 0.2561
Electronic spatial extent r2 (Bohr^2): 1984.8396
Zero-point vibrational energy (Hartree): 0.146699
Internal energy at 0 K (Hartree): -439.014266
Internal energy at 298.15 K (Hartree): -439.004441
Enthalpy at 298.15 K (Hartree): -439.003497
Free energy at 298.15 K (Hartree): -439.050775
Heat capacity at 298.15 K (cal/mol K): 34.695
Atomization energy at 0 K (kcal/mol): -1705.6686084221
Atomization energy at 298.15 K (kcal/mol): -1715.501046943
Atomization enthalpy at 298.15 K (kcal/mol): -1725.576958956
Atomization free energy at 298.15 K (kcal/mol): -1585.444786621