Molecule SMILES: CCOCC#CC
Rotational constants A, B, C (GHz): 10.77854, 0.86876, 0.82045
Dipole moment mu (Debye): 0.7785
Isotropic polarizability alpha (Bohr^3): 70.9
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): 0.043
HOMO-LUMO gap (Hartree): 0.2843
Electronic spatial extent r2 (Bohr^2): 1417.4841
Zero-point vibrational energy (Hartree): 0.145323
Internal energy at 0 K (Hartree): -309.686648
Internal energy at 298.15 K (Hartree): -309.677328
Enthalpy at 298.15 K (Hartree): -309.676384
Free energy at 298.15 K (Hartree): -309.723916
Heat capacity at 298.15 K (cal/mol K): 30.209
Atomization energy at 0 K (kcal/mol): -1593.061490863
Atomization energy at 298.15 K (kcal/mol): -1602.322268685
Atomization enthalpy at 298.15 K (kcal/mol): -1611.806439711
Atomization free energy at 298.15 K (kcal/mol): -1485.446834908