Molecule SMILES: CCC(CCOC)C#C
Rotational constants A, B, C (GHz): 3.11407, 0.6945, 0.59381
Dipole moment mu (Debye): 0.7018
Isotropic polarizability alpha (Bohr^3): 89.2
HOMO energy (Hartree): -0.2491
LUMO energy (Hartree): 0.0512
HOMO-LUMO gap (Hartree): 0.3003
Electronic spatial extent r2 (Bohr^2): 1949.7945
Zero-point vibrational energy (Hartree): 0.20235
Internal energy at 0 K (Hartree): -388.253503
Internal energy at 298.15 K (Hartree): -388.242042
Enthalpy at 298.15 K (Hartree): -388.241098
Free energy at 298.15 K (Hartree): -388.290925
Heat capacity at 298.15 K (cal/mol K): 40.317
Atomization energy at 0 K (kcal/mol): -2140.3867633341
Atomization energy at 298.15 K (kcal/mol): -2153.6366158691
Atomization enthalpy at 298.15 K (kcal/mol): -2166.677507907
Atomization free energy at 298.15 K (kcal/mol): -1987.8725834111