Molecule SMILES: OCC1COC1CC#C
Rotational constants A, B, C (GHz): 3.77535, 0.85805, 0.74144
Dipole moment mu (Debye): 2.4751
Isotropic polarizability alpha (Bohr^3): 77.96
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): 0.0488
HOMO-LUMO gap (Hartree): 0.2929
Electronic spatial extent r2 (Bohr^2): 1511.9123
Zero-point vibrational energy (Hartree): 0.157058
Internal energy at 0 K (Hartree): -422.960444
Internal energy at 298.15 K (Hartree): -422.950635
Enthalpy at 298.15 K (Hartree): -422.949691
Free energy at 298.15 K (Hartree): -422.996111
Heat capacity at 298.15 K (cal/mol K): 34.919
Atomization energy at 0 K (kcal/mol): -1820.4989903681
Atomization energy at 298.15 K (kcal/mol): -1831.230649286
Atomization enthalpy at 298.15 K (kcal/mol): -1841.899557304
Atomization free energy at 298.15 K (kcal/mol): -1693.369432022