Molecule SMILES: CCC#CC1CCOC1
Rotational constants A, B, C (GHz): 5.43375, 0.60891, 0.58129
Dipole moment mu (Debye): 1.593
Isotropic polarizability alpha (Bohr^3): 88.79
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): 0.0541
HOMO-LUMO gap (Hartree): 0.2931
Electronic spatial extent r2 (Bohr^2): 1981.1259
Zero-point vibrational energy (Hartree): 0.182859
Internal energy at 0 K (Hartree): -387.074892
Internal energy at 298.15 K (Hartree): -387.064974
Enthalpy at 298.15 K (Hartree): -387.064029
Free energy at 298.15 K (Hartree): -387.112866
Heat capacity at 298.15 K (cal/mol K): 34.572
Atomization energy at 0 K (kcal/mol): -2028.649373249
Atomization energy at 298.15 K (kcal/mol): -2041.0903666831
Atomization enthalpy at 298.15 K (kcal/mol): -2052.944639202
Atomization free energy at 298.15 K (kcal/mol): -1889.8525400661