Molecule SMILES: OCC12OCC1C2C#C
Rotational constants A, B, C (GHz): 2.51131, 1.36709, 1.07557
Dipole moment mu (Debye): 0.6516
Isotropic polarizability alpha (Bohr^3): 74.99
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): 0.0443
HOMO-LUMO gap (Hartree): 0.2776
Electronic spatial extent r2 (Bohr^2): 1154.3043
Zero-point vibrational energy (Hartree): 0.134048
Internal energy at 0 K (Hartree): -421.73716
Internal energy at 298.15 K (Hartree): -421.728411
Enthalpy at 298.15 K (Hartree): -421.727467
Free energy at 298.15 K (Hartree): -421.770761
Heat capacity at 298.15 K (cal/mol K): 32.705
Atomization energy at 0 K (kcal/mol): -1680.7288907261
Atomization energy at 298.15 K (kcal/mol): -1690.348603696
Atomization enthalpy at 298.15 K (kcal/mol): -1699.831519704
Atomization free energy at 298.15 K (kcal/mol): -1565.673860558