Molecule SMILES: C#Cc1c[nH]c(=O)o1
Rotational constants A, B, C (GHz): 6.62816, 1.4075, 1.16097
Dipole moment mu (Debye): 4.5736
Isotropic polarizability alpha (Bohr^3): 64.07
HOMO energy (Hartree): -0.2196
LUMO energy (Hartree): -0.028
HOMO-LUMO gap (Hartree): 0.1916
Electronic spatial extent r2 (Bohr^2): 927.9066
Zero-point vibrational energy (Hartree): 0.072142
Internal energy at 0 K (Hartree): -397.420216
Internal energy at 298.15 K (Hartree): -397.413559
Enthalpy at 298.15 K (Hartree): -397.412615
Free energy at 298.15 K (Hartree): -397.451013
Heat capacity at 298.15 K (cal/mol K): 24.694
Atomization energy at 0 K (kcal/mol): -1237.772797662
Atomization energy at 298.15 K (kcal/mol): -1243.3726879781
Atomization enthalpy at 298.15 K (kcal/mol): -1249.298255465
Atomization free energy at 298.15 K (kcal/mol): -1163.204648174