Molecule SMILES: c1coc(n1)C#CCO
Rotational constants A, B, C (GHz): 7.04521, 0.65833, 0.62695
Dipole moment mu (Debye): 1.8611
Isotropic polarizability alpha (Bohr^3): 80.48
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): -0.0386
HOMO-LUMO gap (Hartree): 0.1958
Electronic spatial extent r2 (Bohr^2): 1710.5639
Zero-point vibrational energy (Hartree): 0.100867
Internal energy at 0 K (Hartree): -436.673385
Internal energy at 298.15 K (Hartree): -436.665028
Enthalpy at 298.15 K (Hartree): -436.664084
Free energy at 298.15 K (Hartree): -436.708399
Heat capacity at 298.15 K (cal/mol K): 28.656
Atomization energy at 0 K (kcal/mol): -1492.447952821
Atomization energy at 298.15 K (kcal/mol): -1499.647363578
Atomization enthalpy at 298.15 K (kcal/mol): -1507.351291571
Atomization free energy at 298.15 K (kcal/mol): -1398.0279286091