Molecule SMILES: C#Cc1c(onn1)C=O
Rotational constants A, B, C (GHz): 2.38207, 1.58814, 0.95286
Dipole moment mu (Debye): 3.8432
Isotropic polarizability alpha (Bohr^3): 70.3
HOMO energy (Hartree): -0.2797
LUMO energy (Hartree): -0.1118
HOMO-LUMO gap (Hartree): 0.1679
Electronic spatial extent r2 (Bohr^2): 1099.4561
Zero-point vibrational energy (Hartree): 0.063661
Internal energy at 0 K (Hartree): -451.489623
Internal energy at 298.15 K (Hartree): -451.482118
Enthalpy at 298.15 K (Hartree): -451.481173
Free energy at 298.15 K (Hartree): -451.522104
Heat capacity at 298.15 K (cal/mol K): 26.569
Atomization energy at 0 K (kcal/mol): -1228.874092533
Atomization energy at 298.15 K (kcal/mol): -1233.941855217
Atomization enthalpy at 298.15 K (kcal/mol): -1239.866167686
Atomization free energy at 298.15 K (kcal/mol): -1152.6129237631