Molecule SMILES: C#Cc1ccc(=O)on1
Rotational constants A, B, C (GHz): 5.75077, 1.06169, 0.89623
Dipole moment mu (Debye): 5.1526
Isotropic polarizability alpha (Bohr^3): 74.12
HOMO energy (Hartree): -0.2661
LUMO energy (Hartree): -0.0983
HOMO-LUMO gap (Hartree): 0.1678
Electronic spatial extent r2 (Bohr^2): 1177.9784
Zero-point vibrational energy (Hartree): 0.0764
Internal energy at 0 K (Hartree): -435.452885
Internal energy at 298.15 K (Hartree): -435.445575
Enthalpy at 298.15 K (Hartree): -435.444631
Free energy at 298.15 K (Hartree): -435.484893
Heat capacity at 298.15 K (cal/mol K): 27.194
Atomization energy at 0 K (kcal/mol): -1354.424838235
Atomization energy at 298.15 K (kcal/mol): -1360.504145427
Atomization enthalpy at 298.15 K (kcal/mol): -1367.02208141
Atomization free energy at 298.15 K (kcal/mol): -1271.489483741