Molecule SMILES: C#Cc1c(cno1)C=O
Rotational constants A, B, C (GHz): 2.30957, 1.583, 0.93924
Dipole moment mu (Debye): 3.0231
Isotropic polarizability alpha (Bohr^3): 74.1
HOMO energy (Hartree): -0.2698
LUMO energy (Hartree): -0.0859
HOMO-LUMO gap (Hartree): 0.1839
Electronic spatial extent r2 (Bohr^2): 1125.4927
Zero-point vibrational energy (Hartree): 0.076405
Internal energy at 0 K (Hartree): -435.455831
Internal energy at 298.15 K (Hartree): -435.448298
Enthalpy at 298.15 K (Hartree): -435.447353
Free energy at 298.15 K (Hartree): -435.488297
Heat capacity at 298.15 K (cal/mol K): 27.005
Atomization energy at 0 K (kcal/mol): -1356.273479749
Atomization energy at 298.15 K (kcal/mol): -1362.212852434
Atomization enthalpy at 298.15 K (kcal/mol): -1368.730160908
Atomization free energy at 298.15 K (kcal/mol): -1273.6255243771