Molecule SMILES: CC#CCOCCOC
Rotational constants A, B, C (GHz): 7.6267, 0.41975, 0.40289
Dipole moment mu (Debye): 0.5083
Isotropic polarizability alpha (Bohr^3): 86.82
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): 0.039
HOMO-LUMO gap (Hartree): 0.2823
Electronic spatial extent r2 (Bohr^2): 2706.9178
Zero-point vibrational energy (Hartree): 0.178347
Internal energy at 0 K (Hartree): -424.174552
Internal energy at 298.15 K (Hartree): -424.162731
Enthalpy at 298.15 K (Hartree): -424.161787
Free energy at 298.15 K (Hartree): -424.215502
Heat capacity at 298.15 K (cal/mol K): 38.203
Atomization energy at 0 K (kcal/mol): -1954.5110674261
Atomization energy at 298.15 K (kcal/mol): -1965.7572837241
Atomization enthalpy at 298.15 K (kcal/mol): -1977.612183752
Atomization free energy at 298.15 K (kcal/mol): -1817.3256773551