Molecule SMILES: CCOCC1CC1C#C
Rotational constants A, B, C (GHz): 3.62168, 0.71349, 0.63586
Dipole moment mu (Debye): 0.4731
Isotropic polarizability alpha (Bohr^3): 87.06
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): 0.0484
HOMO-LUMO gap (Hartree): 0.2924
Electronic spatial extent r2 (Bohr^2): 1811.3164
Zero-point vibrational energy (Hartree): 0.1798
Internal energy at 0 K (Hartree): -387.038002
Internal energy at 298.15 K (Hartree): -387.027652
Enthalpy at 298.15 K (Hartree): -387.026708
Free energy at 298.15 K (Hartree): -387.07442
Heat capacity at 298.15 K (cal/mol K): 37.168
Atomization energy at 0 K (kcal/mol): -2005.5005662391
Atomization energy at 298.15 K (kcal/mol): -2017.670475785
Atomization enthalpy at 298.15 K (kcal/mol): -2029.525375813
Atomization free energy at 298.15 K (kcal/mol): -1865.727329052