Molecule SMILES: C#Cc1c(cco1)N
Rotational constants A, B, C (GHz): 3.5578, 1.98734, 1.27697
Dipole moment mu (Debye): 2.2
Isotropic polarizability alpha (Bohr^3): 72.5
HOMO energy (Hartree): -0.1919
LUMO energy (Hartree): -0.0075
HOMO-LUMO gap (Hartree): 0.1844
Electronic spatial extent r2 (Bohr^2): 885.2634
Zero-point vibrational energy (Hartree): 0.095701
Internal energy at 0 K (Hartree): -361.45618
Internal energy at 298.15 K (Hartree): -361.448981
Enthalpy at 298.15 K (Hartree): -361.448037
Free energy at 298.15 K (Hartree): -361.487304
Heat capacity at 298.15 K (cal/mol K): 27.397
Atomization energy at 0 K (kcal/mol): -1396.673764187
Atomization energy at 298.15 K (kcal/mol): -1403.711277622
Atomization enthalpy at 298.15 K (kcal/mol): -1410.822837119
Atomization free energy at 298.15 K (kcal/mol): -1309.195872042