Molecule SMILES: c1c(non1)C#CCO
Rotational constants A, B, C (GHz): 7.37386, 0.64389, 0.59438
Dipole moment mu (Debye): 5.4301
Isotropic polarizability alpha (Bohr^3): 73.26
HOMO energy (Hartree): -0.2637
LUMO energy (Hartree): -0.0592
HOMO-LUMO gap (Hartree): 0.2045
Electronic spatial extent r2 (Bohr^2): 1730.7536
Zero-point vibrational energy (Hartree): 0.088254
Internal energy at 0 K (Hartree): -452.660062
Internal energy at 298.15 K (Hartree): -452.651779
Enthalpy at 298.15 K (Hartree): -452.650835
Free energy at 298.15 K (Hartree): -452.695231
Heat capacity at 298.15 K (cal/mol K): 27.992
Atomization energy at 0 K (kcal/mol): -1335.48347907
Atomization energy at 298.15 K (kcal/mol): -1341.84014524
Atomization enthalpy at 298.15 K (kcal/mol): -1348.951077228
Atomization free energy at 298.15 K (kcal/mol): -1247.53809272