Molecule SMILES: c1c(onn1)C#CCO
Rotational constants A, B, C (GHz): 7.53682, 0.64934, 0.60008
Dipole moment mu (Debye): 5.1883
Isotropic polarizability alpha (Bohr^3): 76.3
HOMO energy (Hartree): -0.2562
LUMO energy (Hartree): -0.061
HOMO-LUMO gap (Hartree): 0.1952
Electronic spatial extent r2 (Bohr^2): 1715.706
Zero-point vibrational energy (Hartree): 0.087962
Internal energy at 0 K (Hartree): -452.680325
Internal energy at 298.15 K (Hartree): -452.671978
Enthalpy at 298.15 K (Hartree): -452.671034
Free energy at 298.15 K (Hartree): -452.715326
Heat capacity at 298.15 K (cal/mol K): 28.28
Atomization energy at 0 K (kcal/mol): -1348.198693937
Atomization energy at 298.15 K (kcal/mol): -1354.5151995311
Atomization enthalpy at 298.15 K (kcal/mol): -1361.6261315191
Atomization free energy at 298.15 K (kcal/mol): -1260.1478860751