Molecule SMILES: C#CC1CCCOC1
Rotational constants A, B, C (GHz): 4.43906, 1.42495, 1.15306
Dipole moment mu (Debye): 1.1881
Isotropic polarizability alpha (Bohr^3): 73.84
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): 0.0535
HOMO-LUMO gap (Hartree): 0.2995
Electronic spatial extent r2 (Bohr^2): 1037.4483
Zero-point vibrational energy (Hartree): 0.154944
Internal energy at 0 K (Hartree): -347.782023
Internal energy at 298.15 K (Hartree): -347.77447
Enthalpy at 298.15 K (Hartree): -347.773526
Free energy at 298.15 K (Hartree): -347.813653
Heat capacity at 298.15 K (cal/mol K): 29.322
Atomization energy at 0 K (kcal/mol): -1749.06211079
Atomization energy at 298.15 K (kcal/mol): -1760.3208772681
Atomization enthalpy at 298.15 K (kcal/mol): -1770.39741679
Atomization free energy at 298.15 K (kcal/mol): -1628.782440688