Molecule SMILES: CCCOCC#CC#C
Rotational constants A, B, C (GHz): 8.89508, 0.4329, 0.4171
Dipole moment mu (Debye): 1.5339
Isotropic polarizability alpha (Bohr^3): 96.31
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): -0.022
HOMO-LUMO gap (Hartree): 0.2215
Electronic spatial extent r2 (Bohr^2): 2564.7658
Zero-point vibrational energy (Hartree): 0.155443
Internal energy at 0 K (Hartree): -385.827119
Internal energy at 298.15 K (Hartree): -385.816353
Enthalpy at 298.15 K (Hartree): -385.815409
Free energy at 298.15 K (Hartree): -385.864322
Heat capacity at 298.15 K (cal/mol K): 37.082
Atomization energy at 0 K (kcal/mol): -1873.512205706
Atomization energy at 298.15 K (kcal/mol): -1883.64396602
Atomization enthalpy at 298.15 K (kcal/mol): -1894.312874038
Atomization free energy at 298.15 K (kcal/mol): -1747.602524856