Molecule SMILES: C#Cc1c(onc1O)N
Rotational constants A, B, C (GHz): 2.09614, 1.88527, 0.9932
Dipole moment mu (Debye): 2.4622
Isotropic polarizability alpha (Bohr^3): 70.39
HOMO energy (Hartree): -0.2124
LUMO energy (Hartree): 0.0045
HOMO-LUMO gap (Hartree): 0.217
Electronic spatial extent r2 (Bohr^2): 1089.2331
Zero-point vibrational energy (Hartree): 0.088499
Internal energy at 0 K (Hartree): -452.716034
Internal energy at 298.15 K (Hartree): -452.707886
Enthalpy at 298.15 K (Hartree): -452.706942
Free energy at 298.15 K (Hartree): -452.748459
Heat capacity at 298.15 K (cal/mol K): 30.864
Atomization energy at 0 K (kcal/mol): -1370.606412818
Atomization energy at 298.15 K (kcal/mol): -1377.047792703
Atomization enthalpy at 298.15 K (kcal/mol): -1384.1587246911
Atomization free energy at 298.15 K (kcal/mol): -1280.9391417721