Molecule SMILES: C#CC#Cc1cocn1
Rotational constants A, B, C (GHz): 9.75476, 0.67769, 0.63367
Dipole moment mu (Debye): 1.7598
Isotropic polarizability alpha (Bohr^3): 89.74
HOMO energy (Hartree): -0.232
LUMO energy (Hartree): -0.0465
HOMO-LUMO gap (Hartree): 0.1855
Electronic spatial extent r2 (Bohr^2): 1615.352
Zero-point vibrational energy (Hartree): 0.077493
Internal energy at 0 K (Hartree): -398.324124
Internal energy at 298.15 K (Hartree): -398.316599
Enthalpy at 298.15 K (Hartree): -398.315655
Free energy at 298.15 K (Hartree): -398.356732
Heat capacity at 298.15 K (cal/mol K): 27.333
Atomization energy at 0 K (kcal/mol): -1410.3020046491
Atomization energy at 298.15 K (kcal/mol): -1416.2470249151
Atomization enthalpy at 298.15 K (kcal/mol): -1422.764960898
Atomization free energy at 298.15 K (kcal/mol): -1327.9991792271