Molecule SMILES: CCC#CC1OCCO1
Rotational constants A, B, C (GHz): 4.20022, 0.72001, 0.71247
Dipole moment mu (Debye): 1.8632
Isotropic polarizability alpha (Bohr^3): 80.18
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): 0.0401
HOMO-LUMO gap (Hartree): 0.2873
Electronic spatial extent r2 (Bohr^2): 1703.6201
Zero-point vibrational energy (Hartree): 0.158754
Internal energy at 0 K (Hartree): -422.996523
Internal energy at 298.15 K (Hartree): -422.986869
Enthalpy at 298.15 K (Hartree): -422.985925
Free energy at 298.15 K (Hartree): -423.035518
Heat capacity at 298.15 K (cal/mol K): 32.834
Atomization energy at 0 K (kcal/mol): -1843.1388875791
Atomization energy at 298.15 K (kcal/mol): -1853.9678103921
Atomization enthalpy at 298.15 K (kcal/mol): -1864.6367184101
Atomization free energy at 298.15 K (kcal/mol): -1718.0976791851