Molecule SMILES: C#Cc1c[nH]c(=O)[nH]1
Rotational constants A, B, C (GHz): 6.68192, 1.35671, 1.12773
Dipole moment mu (Debye): 3.1887
Isotropic polarizability alpha (Bohr^3): 67.55
HOMO energy (Hartree): -0.1998
LUMO energy (Hartree): -0.014
HOMO-LUMO gap (Hartree): 0.1858
Electronic spatial extent r2 (Bohr^2): 960.2954
Zero-point vibrational energy (Hartree): 0.084627
Internal energy at 0 K (Hartree): -377.550726
Internal energy at 298.15 K (Hartree): -377.543739
Enthalpy at 298.15 K (Hartree): -377.542794
Free energy at 298.15 K (Hartree): -377.581735
Heat capacity at 298.15 K (cal/mol K): 26.254
Atomization energy at 0 K (kcal/mol): -1307.398058757
Atomization energy at 298.15 K (kcal/mol): -1313.6794238471
Atomization enthalpy at 298.15 K (kcal/mol): -1320.19735983
Atomization free energy at 298.15 K (kcal/mol): -1226.225377044