Molecule SMILES: CCCOCC#CC
Rotational constants A, B, C (GHz): 9.90417, 0.57595, 0.55368
Dipole moment mu (Debye): 0.7022
Isotropic polarizability alpha (Bohr^3): 82.32
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): 0.043
HOMO-LUMO gap (Hartree): 0.2841
Electronic spatial extent r2 (Bohr^2): 2052.5027
Zero-point vibrational energy (Hartree): 0.1737
Internal energy at 0 K (Hartree): -348.975027
Internal energy at 298.15 K (Hartree): -348.964346
Enthalpy at 298.15 K (Hartree): -348.963402
Free energy at 298.15 K (Hartree): -349.013069
Heat capacity at 298.15 K (cal/mol K): 35.112
Atomization energy at 0 K (kcal/mol): -1869.831237912
Atomization energy at 298.15 K (kcal/mol): -1880.904261726
Atomization enthalpy at 298.15 K (kcal/mol): -1892.166793258
Atomization free energy at 298.15 K (kcal/mol): -1740.204193746