Molecule SMILES: C#CC#Cc1ncco1
Rotational constants A, B, C (GHz): 9.61341, 0.70253, 0.65469
Dipole moment mu (Debye): 1.498
Isotropic polarizability alpha (Bohr^3): 94.98
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): -0.0634
HOMO-LUMO gap (Hartree): 0.1709
Electronic spatial extent r2 (Bohr^2): 1580.2953
Zero-point vibrational energy (Hartree): 0.077407
Internal energy at 0 K (Hartree): -398.323045
Internal energy at 298.15 K (Hartree): -398.315536
Enthalpy at 298.15 K (Hartree): -398.314592
Free energy at 298.15 K (Hartree): -398.355647
Heat capacity at 298.15 K (cal/mol K): 27.232
Atomization energy at 0 K (kcal/mol): -1409.624922438
Atomization energy at 298.15 K (kcal/mol): -1415.5799828481
Atomization enthalpy at 298.15 K (kcal/mol): -1422.097918831
Atomization free energy at 298.15 K (kcal/mol): -1327.318331962