Molecule SMILES: C#CCC1OCCO1
Rotational constants A, B, C (GHz): 5.72332, 1.23205, 1.07371
Dipole moment mu (Debye): 1.6738
Isotropic polarizability alpha (Bohr^3): 66.62
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): 0.0545
HOMO-LUMO gap (Hartree): 0.3054
Electronic spatial extent r2 (Bohr^2): 1081.3415
Zero-point vibrational energy (Hartree): 0.129736
Internal energy at 0 K (Hartree): -383.704648
Internal energy at 298.15 K (Hartree): -383.696666
Enthalpy at 298.15 K (Hartree): -383.695722
Free energy at 298.15 K (Hartree): -383.738439
Heat capacity at 298.15 K (cal/mol K): 28.194
Atomization energy at 0 K (kcal/mol): -1564.1753690661
Atomization energy at 298.15 K (kcal/mol): -1573.387201186
Atomization enthalpy at 298.15 K (kcal/mol): -1582.277748698
Atomization free energy at 298.15 K (kcal/mol): -1458.3666840131