Molecule SMILES: OC1COCC1C#C
Rotational constants A, B, C (GHz): 3.57955, 1.75125, 1.38027
Dipole moment mu (Debye): 1.3205
Isotropic polarizability alpha (Bohr^3): 66.07
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): 0.0426
HOMO-LUMO gap (Hartree): 0.2906
Electronic spatial extent r2 (Bohr^2): 905.4305
Zero-point vibrational energy (Hartree): 0.130203
Internal energy at 0 K (Hartree): -383.700503
Internal energy at 298.15 K (Hartree): -383.692695
Enthalpy at 298.15 K (Hartree): -383.691751
Free energy at 298.15 K (Hartree): -383.732959
Heat capacity at 298.15 K (cal/mol K): 28.982
Atomization energy at 0 K (kcal/mol): -1561.5743442611
Atomization energy at 298.15 K (kcal/mol): -1570.8953629471
Atomization enthalpy at 298.15 K (kcal/mol): -1579.785910459
Atomization free energy at 298.15 K (kcal/mol): -1454.927934693