Molecule SMILES: C#Cc1c(nccn1)O
Rotational constants A, B, C (GHz): 3.10521, 1.58148, 1.04782
Dipole moment mu (Debye): 1.4647
Isotropic polarizability alpha (Bohr^3): 79.23
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): -0.0627
HOMO-LUMO gap (Hartree): 0.1756
Electronic spatial extent r2 (Bohr^2): 1046.3452
Zero-point vibrational energy (Hartree): 0.090229
Internal energy at 0 K (Hartree): -415.630878
Internal energy at 298.15 K (Hartree): -415.623686
Enthalpy at 298.15 K (Hartree): -415.622741
Free energy at 298.15 K (Hartree): -415.662553
Heat capacity at 298.15 K (cal/mol K): 27.461
Atomization energy at 0 K (kcal/mol): -1453.846109177
Atomization energy at 298.15 K (kcal/mol): -1460.888015175
Atomization enthalpy at 298.15 K (kcal/mol): -1467.998319654
Atomization free energy at 298.15 K (kcal/mol): -1363.964230053