Molecule SMILES: C#Cc1c(oc(=O)o1)N
Rotational constants A, B, C (GHz): 3.00993, 1.37605, 0.94524
Dipole moment mu (Debye): 5.4257
Isotropic polarizability alpha (Bohr^3): 68.58
HOMO energy (Hartree): -0.2124
LUMO energy (Hartree): -0.016
HOMO-LUMO gap (Hartree): 0.1964
Electronic spatial extent r2 (Bohr^2): 1125.4041
Zero-point vibrational energy (Hartree): 0.076386
Internal energy at 0 K (Hartree): -472.638757
Internal energy at 298.15 K (Hartree): -472.630857
Enthalpy at 298.15 K (Hartree): -472.629913
Free energy at 298.15 K (Hartree): -472.671193
Heat capacity at 298.15 K (cal/mol K): 29.17
Atomization energy at 0 K (kcal/mol): -1334.38533832
Atomization energy at 298.15 K (kcal/mol): -1340.093787693
Atomization enthalpy at 298.15 K (kcal/mol): -1346.611723676
Atomization free energy at 298.15 K (kcal/mol): -1251.462534006