Molecule SMILES: C#CCOC1CCC1
Rotational constants A, B, C (GHz): 7.55781, 0.89958, 0.85298
Dipole moment mu (Debye): 1.2876
Isotropic polarizability alpha (Bohr^3): 75.15
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): 0.0353
HOMO-LUMO gap (Hartree): 0.2858
Electronic spatial extent r2 (Bohr^2): 1351.9333
Zero-point vibrational energy (Hartree): 0.152182
Internal energy at 0 K (Hartree): -347.744829
Internal energy at 298.15 K (Hartree): -347.736349
Enthalpy at 298.15 K (Hartree): -347.735405
Free energy at 298.15 K (Hartree): -347.77852
Heat capacity at 298.15 K (cal/mol K): 30.755
Atomization energy at 0 K (kcal/mol): -1725.722541044
Atomization energy at 298.15 K (kcal/mol): -1736.3996066791
Atomization enthalpy at 298.15 K (kcal/mol): -1746.476146201
Atomization free energy at 298.15 K (kcal/mol): -1606.736166991