Molecule SMILES: C#CCc1c(nco1)N
Rotational constants A, B, C (GHz): 3.30721, 1.2891, 0.96033
Dipole moment mu (Debye): 1.623
Isotropic polarizability alpha (Bohr^3): 72.79
HOMO energy (Hartree): -0.199
LUMO energy (Hartree): 0.0086
HOMO-LUMO gap (Hartree): 0.2076
Electronic spatial extent r2 (Bohr^2): 1159.8671
Zero-point vibrational energy (Hartree): 0.112796
Internal energy at 0 K (Hartree): -416.802612
Internal energy at 298.15 K (Hartree): -416.79431
Enthalpy at 298.15 K (Hartree): -416.793366
Free energy at 298.15 K (Hartree): -416.835955
Heat capacity at 298.15 K (cal/mol K): 30.766
Atomization energy at 0 K (kcal/mol): -1561.2681198691
Atomization energy at 298.15 K (kcal/mol): -1569.3905963651
Atomization enthalpy at 298.15 K (kcal/mol): -1577.687520363
Atomization free energy at 298.15 K (kcal/mol): -1459.061963985