Molecule SMILES: C#Cc1[nH]c(c(n1)O)N
Rotational constants A, B, C (GHz): 3.68006, 1.13985, 0.87433
Dipole moment mu (Debye): 1.8782
Isotropic polarizability alpha (Bohr^3): 78.15
HOMO energy (Hartree): -0.1959
LUMO energy (Hartree): -0.0133
HOMO-LUMO gap (Hartree): 0.1826
Electronic spatial extent r2 (Bohr^2): 1237.0406
Zero-point vibrational energy (Hartree): 0.101138
Internal energy at 0 K (Hartree): -432.869595
Internal energy at 298.15 K (Hartree): -432.860927
Enthalpy at 298.15 K (Hartree): -432.859983
Free energy at 298.15 K (Hartree): -432.903478
Heat capacity at 298.15 K (cal/mol K): 31.685
Atomization energy at 0 K (kcal/mol): -1454.696383872
Atomization energy at 298.15 K (kcal/mol): -1461.700011821
Atomization enthalpy at 298.15 K (kcal/mol): -1469.403939814
Atomization free energy at 298.15 K (kcal/mol): -1359.206456815