Molecule SMILES: CC#CCCOCC#C
Rotational constants A, B, C (GHz): 11.57483, 0.43396, 0.42268
Dipole moment mu (Debye): 1.4153
Isotropic polarizability alpha (Bohr^3): 88.56
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): 0.0314
HOMO-LUMO gap (Hartree): 0.2778
Electronic spatial extent r2 (Bohr^2): 2515.2972
Zero-point vibrational energy (Hartree): 0.154895
Internal energy at 0 K (Hartree): -385.818974
Internal energy at 298.15 K (Hartree): -385.807756
Enthalpy at 298.15 K (Hartree): -385.806811
Free energy at 298.15 K (Hartree): -385.858288
Heat capacity at 298.15 K (cal/mol K): 37.32
Atomization energy at 0 K (kcal/mol): -1868.4011449011
Atomization energy at 298.15 K (kcal/mol): -1878.2492711471
Atomization enthalpy at 298.15 K (kcal/mol): -1888.917551656
Atomization free energy at 298.15 K (kcal/mol): -1743.8161355501