Molecule SMILES: C#CC1CCOCC=C1
Rotational constants A, B, C (GHz): 3.3373, 1.13493, 0.89344
Dipole moment mu (Debye): 1.0399
Isotropic polarizability alpha (Bohr^3): 83.89
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): 0.0094
HOMO-LUMO gap (Hartree): 0.2564
Electronic spatial extent r2 (Bohr^2): 1295.5745
Zero-point vibrational energy (Hartree): 0.159417
Internal energy at 0 K (Hartree): -385.850553
Internal energy at 298.15 K (Hartree): -385.841975
Enthalpy at 298.15 K (Hartree): -385.841031
Free energy at 298.15 K (Hartree): -385.88433
Heat capacity at 298.15 K (cal/mol K): 32.748
Atomization energy at 0 K (kcal/mol): -1888.217251612
Atomization energy at 298.15 K (kcal/mol): -1899.7220016181
Atomization enthalpy at 298.15 K (kcal/mol): -1910.390909636
Atomization free energy at 298.15 K (kcal/mol): -1760.157724928