Molecule SMILES: C#Cc1c(=O)ccon1
Rotational constants A, B, C (GHz): 3.09242, 1.55054, 1.03273
Dipole moment mu (Debye): 1.9444
Isotropic polarizability alpha (Bohr^3): 72.93
HOMO energy (Hartree): -0.2569
LUMO energy (Hartree): -0.0792
HOMO-LUMO gap (Hartree): 0.1778
Electronic spatial extent r2 (Bohr^2): 1043.5885
Zero-point vibrational energy (Hartree): 0.076528
Internal energy at 0 K (Hartree): -435.437957
Internal energy at 298.15 K (Hartree): -435.430652
Enthalpy at 298.15 K (Hartree): -435.429708
Free energy at 298.15 K (Hartree): -435.469952
Heat capacity at 298.15 K (cal/mol K): 27.141
Atomization energy at 0 K (kcal/mol): -1345.057383883
Atomization energy at 298.15 K (kcal/mol): -1351.13982862
Atomization enthalpy at 298.15 K (kcal/mol): -1357.657764603
Atomization free energy at 298.15 K (kcal/mol): -1262.113871772