Molecule SMILES: C#Cc1coc(=O)cn1
Rotational constants A, B, C (GHz): 5.84652, 1.06105, 0.89806
Dipole moment mu (Debye): 2.7107
Isotropic polarizability alpha (Bohr^3): 75.57
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): -0.0918
HOMO-LUMO gap (Hartree): 0.1543
Electronic spatial extent r2 (Bohr^2): 1175.5809
Zero-point vibrational energy (Hartree): 0.076959
Internal energy at 0 K (Hartree): -435.490798
Internal energy at 298.15 K (Hartree): -435.483559
Enthalpy at 298.15 K (Hartree): -435.482615
Free energy at 298.15 K (Hartree): -435.522739
Heat capacity at 298.15 K (cal/mol K): 26.949
Atomization energy at 0 K (kcal/mol): -1378.215586952
Atomization energy at 298.15 K (kcal/mol): -1384.339447283
Atomization enthalpy at 298.15 K (kcal/mol): -1390.857383266
Atomization free energy at 298.15 K (kcal/mol): -1295.238189355