Molecule SMILES: C#CCC1CCOCO1
Rotational constants A, B, C (GHz): 3.98895, 0.9711, 0.82768
Dipole moment mu (Debye): 1.8414
Isotropic polarizability alpha (Bohr^3): 77.37
HOMO energy (Hartree): -0.2586
LUMO energy (Hartree): 0.0525
HOMO-LUMO gap (Hartree): 0.3112
Electronic spatial extent r2 (Bohr^2): 1379.4331
Zero-point vibrational energy (Hartree): 0.159387
Internal energy at 0 K (Hartree): -422.995777
Internal energy at 298.15 K (Hartree): -422.987223
Enthalpy at 298.15 K (Hartree): -422.986279
Free energy at 298.15 K (Hartree): -423.029267
Heat capacity at 298.15 K (cal/mol K): 32.498
Atomization energy at 0 K (kcal/mol): -1842.670765865
Atomization energy at 298.15 K (kcal/mol): -1854.189948578
Atomization enthalpy at 298.15 K (kcal/mol): -1864.8588565961
Atomization free energy at 298.15 K (kcal/mol): -1714.1751204261