Molecule SMILES: C#CC1CCOCOC1
Rotational constants A, B, C (GHz): 3.13863, 1.1871, 0.91926
Dipole moment mu (Debye): 1.8475
Isotropic polarizability alpha (Bohr^3): 77.55
HOMO energy (Hartree): -0.2578
LUMO energy (Hartree): 0.0485
HOMO-LUMO gap (Hartree): 0.3063
Electronic spatial extent r2 (Bohr^2): 1259.6197
Zero-point vibrational energy (Hartree): 0.159857
Internal energy at 0 K (Hartree): -422.986056
Internal energy at 298.15 K (Hartree): -422.977483
Enthalpy at 298.15 K (Hartree): -422.976539
Free energy at 298.15 K (Hartree): -423.019412
Heat capacity at 298.15 K (cal/mol K): 32.468
Atomization energy at 0 K (kcal/mol): -1836.5707508761
Atomization energy at 298.15 K (kcal/mol): -1848.0780109181
Atomization enthalpy at 298.15 K (kcal/mol): -1858.7469189361
Atomization free energy at 298.15 K (kcal/mol): -1707.991019231