Molecule SMILES: CC#CC1(CCO)CN1
Rotational constants A, B, C (GHz): 1.85339, 1.02424, 0.71691
Dipole moment mu (Debye): 2.048
Isotropic polarizability alpha (Bohr^3): 85.22
HOMO energy (Hartree): -0.2291
LUMO energy (Hartree): 0.0401
HOMO-LUMO gap (Hartree): 0.2692
Electronic spatial extent r2 (Bohr^2): 1625.0348
Zero-point vibrational energy (Hartree): 0.16901
Internal energy at 0 K (Hartree): -403.09404
Internal energy at 298.15 K (Hartree): -403.083347
Enthalpy at 298.15 K (Hartree): -403.082403
Free energy at 298.15 K (Hartree): -403.131903
Heat capacity at 298.15 K (cal/mol K): 37.135
Atomization energy at 0 K (kcal/mol): -1892.0607442371
Atomization energy at 298.15 K (kcal/mol): -1903.1262379431
Atomization enthalpy at 298.15 K (kcal/mol): -1914.388141966
Atomization free energy at 298.15 K (kcal/mol): -1759.5716315221