Molecule SMILES: C#CCNc1ncco1
Rotational constants A, B, C (GHz): 4.12892, 0.95723, 0.92448
Dipole moment mu (Debye): 1.5519
Isotropic polarizability alpha (Bohr^3): 72.99
HOMO energy (Hartree): -0.2067
LUMO energy (Hartree): 0.023
HOMO-LUMO gap (Hartree): 0.2298
Electronic spatial extent r2 (Bohr^2): 1283.2071
Zero-point vibrational energy (Hartree): 0.113086
Internal energy at 0 K (Hartree): -416.795388
Internal energy at 298.15 K (Hartree): -416.787236
Enthalpy at 298.15 K (Hartree): -416.786292
Free energy at 298.15 K (Hartree): -416.829295
Heat capacity at 298.15 K (cal/mol K): 29.737
Atomization energy at 0 K (kcal/mol): -1556.734994853
Atomization energy at 298.15 K (kcal/mol): -1564.951597699
Atomization enthalpy at 298.15 K (kcal/mol): -1573.248521697
Atomization free energy at 298.15 K (kcal/mol): -1454.882754045